MiMeDB: Showing metabocard for 4'-O-Demethylsordarin (MMDBc0015004)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:53:59 UTC

Update Date

2025-10-07 16:06:21 UTC

Metabolite ID

MMDBc0015004

Metabolite Identification

Common Name

4'-O-Demethylsordarin

Description

4'-O-Demethylsordarin is a secondary metabolite belonging to the class of polyketides. There is limited literature available on this compound, indicating that further research is needed to fully understand its properties and potential biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107542D          

 43 47  0  0  1  0            999 V2000
   -0.6661    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    2.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -0.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2831   -3.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.1568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3471    0.6380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3189    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -3.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -4.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -4.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -2.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    1.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -1.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -2.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -4.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -4.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -3.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -3.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  1  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24  8  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25  9  1  0  0  0  0
 25 11  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 10  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 14  1  0  0  0  0
 34 22  1  0  0  0  0
 13 35  1  6  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 16 38  1  6  0  0  0
 17 39  1  1  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 22  1  0  0  0  0
M  END


  Mrv1652305152107542D          

 43 47  0  0  1  0            999 V2000
   -0.6661    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    2.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -0.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2831   -3.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.1568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3471    0.6380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3189    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -3.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -4.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -4.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -2.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    1.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -1.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -2.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -4.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -4.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -3.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -3.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  1  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24  8  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25  9  1  0  0  0  0
 25 11  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 10  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 14  1  0  0  0  0
 34 22  1  0  0  0  0
 13 35  1  6  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 16 38  1  6  0  0  0
 17 39  1  1  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015004

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C)CC[C@]2([H])[C@]1([H])CC1(COC3([H])OC([H])(C)C([H])(O)C([H])(O)C3([H])O)C3([H])CC2(C=O)C1(C(O)=O)C(=C3)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O8/c1-12(2)18-7-15-8-24(10-27)17-6-5-13(3)16(17)9-25(15,26(18,24)23(31)32)11-33-22-21(30)20(29)19(28)14(4)34-22/h7,10,12-17,19-22,28-30H,5-6,8-9,11H2,1-4H3,(H,31,32)/t13-,14?,15?,16-,17-,19?,20?,21?,22?,24?,25?,26?/m1/s1

> <INCHI_KEY>
YTWDSZAPPKUSFS-RMPMTSDOSA-N

> <FORMULA>
C26H38O8

> <MOLECULAR_WEIGHT>
478.582

> <EXACT_MASS>
478.256668184

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.12746662823852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,8R)-9-formyl-5-methyl-13-(propan-2-yl)-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.4631774676666662

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22477482333843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1791157705755815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182335029072

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
121.76739999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,8R)-9-formyl-13-isopropyl-5-methyl-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -1.243   3.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.349   4.615   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.184  -1.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.965  -6.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.871   1.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.664   2.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.364   0.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.762  -1.047   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.554  -1.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.189   2.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.786  -1.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.234   3.553   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.333  -0.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.528  -6.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.502  -0.396   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.794  -0.293   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.381   1.191   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.595   2.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.602  -7.354   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.095  -6.976   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.514  -5.494   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.440  -4.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.758   2.766   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.760   0.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.205  -0.322   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.944   1.459   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.684   2.623   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.183  -8.836   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.169  -8.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.007  -5.116   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.238   3.193   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.033   4.125   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.859  -2.908   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.947  -4.768   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       5.576  -1.699   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.109  -7.732   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.518  -1.550   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.335   0.199   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.824   0.653   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.676  -8.458   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.021  -5.872   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.588  -6.598   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.933  -4.012   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5    6   13                                                       
CONECT    6    5   17                                                       
CONECT    7   15   18                                                       
CONECT    8   15   24                                                       
CONECT    9   16   25                                                       
CONECT   10   24   27                                                       
CONECT   11   25   33                                                       
CONECT   12    1    2   18                                                  
CONECT   13    3    5   16   35                                             
CONECT   14    4   19   34   36                                             
CONECT   15    7    8   25   37                                             
CONECT   16    9   13   17   38                                             
CONECT   17    6   16   24   39                                             
CONECT   18    7   12   26                                                  
CONECT   19   14   20   28   40                                             
CONECT   20   19   21   29   41                                             
CONECT   21   20   22   30   42                                             
CONECT   22   21   33   34   43                                             
CONECT   23   26   31   32                                                  
CONECT   24    8   10   17   26                                             
CONECT   25    9   11   15   26                                             
CONECT   26   18   23   24   25                                             
CONECT   27   10                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
CONECT   33   11   22                                                       
CONECT   34   14   22                                                       
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₈O₈

Average Mass

478.582

Monoisotopic Mass

478.256668184

IUPAC Name

(4R,5R,8R)-9-formyl-5-methyl-13-(propan-2-yl)-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

Traditional Name

(4R,5R,8R)-9-formyl-13-isopropyl-5-methyl-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)CC[C@]2([H])[C@]1([H])CC1(COC3([H])OC([H])(C)C([H])(O)C([H])(O)C3([H])O)C3([H])CC2(C=O)C1(C(O)=O)C(=C3)C(C)C

InChI Identifier

InChI=1S/C26H38O8/c1-12(2)18-7-15-8-24(10-27)17-6-5-13(3)16(17)9-25(15,26(18,24)23(31)32)11-33-22-21(30)20(29)19(28)14(4)34-22/h7,10,12-17,19-22,28-30H,5-6,8-9,11H2,1-4H3,(H,31,32)/t13-,14?,15?,16-,17-,19?,20?,21?,22?,24?,25?,26?/m1/s1

InChI Key

YTWDSZAPPKUSFS-RMPMTSDOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Organic oxygen compound
Aldehyde
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	1.68	ALOGPS
logP	1.46	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.77 m³·mol⁻¹	ChemAxon
Polarizability	51.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	128.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	59.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	551.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	623.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	520.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	179.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2826.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	81.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	370.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	486.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	148.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	159.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	184.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	14.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	199.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	194.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	456.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1557.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1052.8

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	4'-O-Demethylsordarin_TMS_1	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C13C(=O)O	standard non polar	2025-10-23	1447.5
Gas Chromatography	4'-O-Demethylsordarin_TMS_2	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C13C(=O)O	standard non polar	2025-10-23	2530.45
Gas Chromatography	4'-O-Demethylsordarin_TMS_3	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C13C(=O)O	standard non polar	2025-10-23	1523.9
Gas Chromatography	4'-O-Demethylsordarin_TMS_4	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O)C2O)C13C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1686.04
Gas Chromatography	4'-O-Demethylsordarin_TMS_5	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C13C(=O)O	standard non polar	2025-10-23	1080.53
Gas Chromatography	4'-O-Demethylsordarin_TMS_6	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C13C(=O)O	standard non polar	2025-10-23	1866.74
Gas Chromatography	4'-O-Demethylsordarin_TMS_7	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C13C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2499.52
Gas Chromatography	4'-O-Demethylsordarin_TMS_8	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C13C(=O)O	standard non polar	2025-10-23	2367.87
Gas Chromatography	4'-O-Demethylsordarin_TMS_9	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C13C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1476.96
Gas Chromatography	4'-O-Demethylsordarin_TMS_10	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C13C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1061.67
Gas Chromatography	4'-O-Demethylsordarin_TMS_11	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C13C(=O)O	standard non polar	2025-10-23	1587.82
Gas Chromatography	4'-O-Demethylsordarin_TMS_12	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C13C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1531.5
Gas Chromatography	4'-O-Demethylsordarin_TMS_13	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C13C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1916.02
Gas Chromatography	4'-O-Demethylsordarin_TMS_14	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C13C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2526.64
Gas Chromatography	4'-O-Demethylsordarin_TMS_15	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C13C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1745.0
Gas Chromatography	4'-O-Demethylsordarin_TMS_1	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C13C(=O)O	standard polar	2025-10-23	2864.05
Gas Chromatography	4'-O-Demethylsordarin_TMS_2	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C13C(=O)O	standard polar	2025-10-23	2651.23
Gas Chromatography	4'-O-Demethylsordarin_TMS_3	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C13C(=O)O	standard polar	2025-10-23	1711.33
Gas Chromatography	4'-O-Demethylsordarin_TMS_4	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O)C2O)C13C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2818.53
Gas Chromatography	4'-O-Demethylsordarin_TMS_5	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C13C(=O)O	standard polar	2025-10-23	842.56
Gas Chromatography	4'-O-Demethylsordarin_TMS_6	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C13C(=O)O	standard polar	2025-10-23	1994.41
Gas Chromatography	4'-O-Demethylsordarin_TMS_7	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C13C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1726.31
Gas Chromatography	4'-O-Demethylsordarin_TMS_8	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C13C(=O)O	standard polar	2025-10-23	2435.18
Gas Chromatography	4'-O-Demethylsordarin_TMS_9	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C13C(=O)O[Si](C)(C)C	standard polar	2025-10-23	984.328
Gas Chromatography	4'-O-Demethylsordarin_TMS_10	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C13C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1618.39
Gas Chromatography	4'-O-Demethylsordarin_TMS_11	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C13C(=O)O	standard polar	2025-10-23	1644.15
Gas Chromatography	4'-O-Demethylsordarin_TMS_12	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C13C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2482.9
Gas Chromatography	4'-O-Demethylsordarin_TMS_13	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C13C(=O)O[Si](C)(C)C	standard polar	2025-10-23	-400.369
Gas Chromatography	4'-O-Demethylsordarin_TMS_14	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C13C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2639.18
Gas Chromatography	4'-O-Demethylsordarin_TMS_15	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C13C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3007.66

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Microbial Links
Bacteria	Actinobacteria	2	Metabolic reconstruction
Bacteria	nah	1	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00015132

Chemspider ID

78445433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587202

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 4'-O-Demethylsordarin (MMDBc0015004)

MOL for #<Metabolite:0x00007f9ab3fb90c8>

3D MOL for #<Metabolite:0x00007f9ab3fb90c8>

3D SDF for #<Metabolite:0x00007f9ab3fb90c8>

3D-SDF for #<Metabolite:0x00007f9ab3fb90c8>

PDB for #<Metabolite:0x00007f9ab3fb90c8>

3D PDB for #<Metabolite:0x00007f9ab3fb90c8>

SMILES for #<Metabolite:0x00007f9ab3fb90c8>

INCHI for #<Metabolite:0x00007f9ab3fb90c8>

Structure for #<Metabolite:0x00007f9ab3fb90c8>

3D Structure for #<Metabolite:0x00007f9ab3fb90c8>