MiMeDB: Showing metabocard for Terreusterpene D (MMDBc0027573)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:16:57 UTC

Update Date

2025-10-07 16:07:44 UTC

Metabolite ID

MMDBc0027573

Metabolite Identification

Common Name

Terreusterpene D

Description

Terreusterpene D is a meroterpenoid, a chemical class characterized by a combination of terpenoid and non-terpenoid components. Its chemical structure features a 4-hydroxy-3-methyl gamma lactone fragment, which is produced through the rearrangement of a precursor compound in a mixed tetrahydrofuran-H2O-MeOH solvent. This unique structural characteristic may contribute to its biological activity. Terreusterpene D is noted for its potential therapeutic applications, particularly as a dual-targeted agent based on 3,5-dimethylorsellinic acid, which may be beneficial in the treatment of Alzheimer's disease. The compound is involved in biochemical pathways related to neurodegenerative disease mechanisms, highlighting its relevance in pharmacological research. Furthermore, terreusterpenes A and B, alongside terreusterpene D, are being investigated for their potential as BACE1 inhibitors, which play a crucial role in the development of Alzheimer's disease therapies. The exploration of terreusterpene D's properties and its interactions within these pathways underscores its significance in the ongoing search for effective treatments for neurodegenerative disorders (PMID:30430177 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119162D          

 38 41  0  0  1  0            999 V2000
    0.6209    3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    4.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111    3.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0823    2.5578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    3.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    3.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    2.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    1.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  1  0  0  0
 22 10  1  0  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  1  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  6  0  0  0
 24  6  1  1  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  1  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 17  1  0  0  0  0
 26 24  1  0  0  0  0
 27 14  2  0  0  0  0
 28 17  2  0  0  0  0
 29 18  2  0  0  0  0
 30 19  2  0  0  0  0
 31 20  2  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  1  0  0  0
 34  8  1  0  0  0  0
 34 20  1  0  0  0  0
 35 18  1  0  0  0  0
 35 26  1  0  0  0  0
 13 36  1  6  0  0  0
 15 37  1  6  0  0  0
 16 38  1  1  0  0  0
M  END


  Mrv1652305152119162D          

 38 41  0  0  1  0            999 V2000
    0.6209    3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    4.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111    3.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0823    2.5578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    3.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    3.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    2.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    1.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  1  0  0  0
 22 10  1  0  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  1  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  6  0  0  0
 24  6  1  1  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  1  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 17  1  0  0  0  0
 26 24  1  0  0  0  0
 27 14  2  0  0  0  0
 28 17  2  0  0  0  0
 29 18  2  0  0  0  0
 30 19  2  0  0  0  0
 31 20  2  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  1  0  0  0
 34  8  1  0  0  0  0
 34 20  1  0  0  0  0
 35 18  1  0  0  0  0
 35 26  1  0  0  0  0
 13 36  1  6  0  0  0
 15 37  1  6  0  0  0
 16 38  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0027573

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12C(=O)O[C@@]3(O)C(=O)[C@]4([H])C(C)(C)C(=O)CC[C@@]4(C)[C@]([H])(CC(=C)[C@@]1(C)C(=O)[C@](C)(O)C(=O)OC)[C@@]23C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-12-11-13-22(4)10-9-14(27)21(2,3)15(22)17(28)26(33)24(13,6)16(18(29)35-26)23(12,5)19(30)25(7,32)20(31)34-8/h13,15-16,32-33H,1,9-11H2,2-8H3/t13-,15+,16+,22-,23+,24-,25-,26-/m0/s1

> <INCHI_KEY>
BGPYFGNVTNOLOI-WWMIFYRDSA-N

> <FORMULA>
C26H34O9

> <MOLECULAR_WEIGHT>
490.549

> <EXACT_MASS>
490.220282675

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.08676369317057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-hydroxy-3-[(1S,2S,7S,9R,12S,13S,16S)-9-hydroxy-2,6,6,13,16-pentamethyl-14-methylidene-5,8,11-trioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-13-yl]-2-methyl-3-oxopropanoate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
3.2009876856666657

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.895567628800016

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.790687475220482

> <JCHEM_PKA_STRONGEST_BASIC>
-4.611147094829083

> <JCHEM_POLAR_SURFACE_AREA>
144.27

> <JCHEM_REFRACTIVITY>
121.34549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-hydroxy-3-[(1S,2S,7S,9R,12S,13S,16S)-9-hydroxy-2,6,6,13,16-pentamethyl-14-methylidene-5,8,11-trioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-13-yl]-2-methyl-3-oxopropanoate

> <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       1.159   6.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.131  -1.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.111  -1.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.842   3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.093   2.945   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.526   0.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.967   3.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.488   8.576   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.264   2.570   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.481   4.828   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.074   6.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.020   4.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.790   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.242   6.188   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.768   7.130   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.559   4.721   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.959  -1.532   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.434   7.037   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.655  -0.476   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       1.799   3.046   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.121   0.770   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.851   2.336   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   34                                                            
CONECT    9   10   14                                                       
CONECT   10    9   22                                                       
CONECT   11   12   13                                                       
CONECT   12    1   11   23                                                  
CONECT   13   11   22   24   36                                             
CONECT   14    9   21   27                                                  
CONECT   15   17   21   22   37                                             
CONECT   16   18   23   24   38                                             
CONECT   17   15   26   28                                                  
CONECT   18   16   29   35                                                  
CONECT   19   23   25   30                                                  
CONECT   20   25   31   34                                                  
CONECT   21    2    3   14   15                                             
CONECT   22    4   10   13   15                                             
CONECT   23    5   12   16   19                                             
CONECT   24    6   13   16   26                                             
CONECT   25    7   19   20   32                                             
CONECT   26   17   24   33   35                                             
CONECT   27   14                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34    8   20                                                       
CONECT   35   18   26                                                       
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₄O₉

Average Mass

490.549

Monoisotopic Mass

490.220282675

IUPAC Name

methyl (2S)-2-hydroxy-3-[(1S,2S,7S,9R,12S,13S,16S)-9-hydroxy-2,6,6,13,16-pentamethyl-14-methylidene-5,8,11-trioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-13-yl]-2-methyl-3-oxopropanoate

Traditional Name

methyl (2S)-2-hydroxy-3-[(1S,2S,7S,9R,12S,13S,16S)-9-hydroxy-2,6,6,13,16-pentamethyl-14-methylidene-5,8,11-trioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-13-yl]-2-methyl-3-oxopropanoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C(=O)O[C@@]3(O)C(=O)[C@]4([H])C(C)(C)C(=O)CC[C@@]4(C)[C@]([H])(CC(=C)[C@@]1(C)C(=O)[C@](C)(O)C(=O)OC)[C@@]23C

InChI Identifier

InChI=1S/C26H34O9/c1-12-11-13-22(4)10-9-14(27)21(2,3)15(22)17(28)26(33)24(13,6)16(18(29)35-26)23(12,5)19(30)25(7,32)20(31)34-8/h13,15-16,32-33H,1,9-11H2,2-8H3/t13-,15+,16+,22-,23+,24-,25-,26-/m0/s1

InChI Key

BGPYFGNVTNOLOI-WWMIFYRDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Sesquiterpenoid
Naphthofuran
Alpha-acyloxy ketone
Fatty acid ester
Beta-keto acid
Fatty acyl
Keto acid
Gamma butyrolactone
Dicarboxylic acid or derivatives
Acyloin
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Cyclic ketone
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.063 g/L	ALOGPS
logP	2.01	ALOGPS
logP	3.2	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.35 m³·mol⁻¹	ChemAxon
Polarizability	50.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

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	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139193857

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Terreusterpene D (MMDBc0027573)

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