MiMeDB: Showing metabocard for Altromycin H (MMDBc0004167)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:16:34 UTC

Update Date

2025-10-07 16:04:49 UTC

Metabolite ID

MMDBc0004167

Metabolite Identification

Common Name

Altromycin H

Description

Altromycin H is a member of the class of antibiotics known as antitumor agents. It has garnered attention in biomedical literature for its unique chemical properties and interactions, particularly with metal ions. Spectroscopic studies have demonstrated that Altromycin H interacts with copper(II) ions, with electronic absorption (UV-Vis.) and circular dichroism (CD) spectroscopy revealing significant insights into these interactions (PMID:15522407 ). At acidic pH levels (pH<4), no interactions between copper and Altromycin H were observed, indicating a pH-dependent behavior. However, within the pH range of 4 to 8, copper(II) ions coordinate to Altromycin H through specific functional groups, namely the C(4)O and C(5)OH atoms of the chromophore ring. This coordination leads to the formation of the [Cu(AltroH)(2)] complex, which has a formation constant (K(f)) of 4.00±0.9 x 10(11) M(-2) at 25 degrees Celsius, highlighting the stability and significance of this complex in the context of its biological activity (PMID:15522407 ). The intricate chemistry of Altromycin H underscores its potential therapeutic applications in cancer treatment.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241514552D          

 49 55  0  0  0  0            999 V2000
    1.6303   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -7.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -6.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -5.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  6 22  1  0  0  0  0
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 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END


  Mrv1533004241514552D          

 49 55  0  0  0  0            999 V2000
    1.6303   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7467   -5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -7.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -6.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -5.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004167

> <DATABASE_NAME>
MIME

> <SMILES>
CNC1(C)CC(OC(C)C1OC1CC(OC)C(O)C(C)O1)C1=CC=C2C(=O)C3=CC(O)=C4C(=O)C=C(OC4=C3C(=O)C2=C1O)C1(C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H41NO12/c1-14-29(40)22(44-7)12-25(46-14)48-34-15(2)45-23(13-35(34,4)37-6)17-8-9-18-26(31(17)42)32(43)27-19(30(18)41)10-20(38)28-21(39)11-24(47-33(27)28)36(5)16(3)49-36/h8-11,14-16,22-23,25,29,34,37-38,40,42H,12-13H2,1-7H3

> <INCHI_KEY>
CJQINBXVKXTMSP-UHFFFAOYSA-N

> <FORMULA>
C36H41NO12

> <MOLECULAR_WEIGHT>
679.719

> <EXACT_MASS>
679.262875764

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
72.56756097998995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.0028179651147293

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.313152704554695

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.395110935672839

> <JCHEM_PKA_STRONGEST_BASIC>
9.362551320744378

> <JCHEM_POLAR_SURFACE_AREA>
182.60999999999999

> <JCHEM_REFRACTIVITY>
174.87300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-1-oxatetraphene-4,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.043  -2.108   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.494  -3.546   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.465  -4.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.120  -5.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.473  -3.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.986  -3.868   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.490  -5.323   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.482  -6.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.986  -7.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.969  -6.197   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.961  -7.361   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.465  -8.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.978  -9.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.482 -10.562   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.994 -10.853   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.498 -12.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.473 -11.726   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.978 -13.181   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.961 -11.435   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.953 -12.599   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.457  -9.980   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.059   2.534   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.076   0.788   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.051  -2.704   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.067  -4.450   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.722  -5.199   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.588  -4.207   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.039  -5.645   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.283  -7.166   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12                                                       
CONECT   22    6   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   32   39                                                  
CONECT   39   38   28   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   25   43                                                  
CONECT   43   42   22   44                                                  
CONECT   44   43                                                            
CONECT   45   36   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   45   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

Synonyms

Not Available

Molecular Formula

C₃₆H₄₁NO₁₂

Average Mass

679.719

Monoisotopic Mass

679.262875764

IUPAC Name

2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

Traditional Name

2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-1-oxatetraphene-4,7,12-trione

CAS Registry Number

Not Available

SMILES

CNC1(C)CC(OC(C)C1OC1CC(OC)C(O)C(C)O1)C1=CC=C2C(=O)C3=CC(O)=C4C(=O)C=C(OC4=C3C(=O)C2=C1O)C1(C)OC1C

InChI Identifier

InChI=1S/C36H41NO12/c1-14-29(40)22(44-7)12-25(46-14)48-34-15(2)45-23(13-35(34,4)37-6)17-8-9-18-26(31(17)42)32(43)27-19(30(18)41)10-20(38)28-21(39)11-24(47-33(27)28)36(5)16(3)49-36/h8-11,14-16,22-23,25,29,34,37-38,40,42H,12-13H2,1-7H3

InChI Key

CJQINBXVKXTMSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C7 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylated isoflavonoids

Alternative Parents

Substituents

4p-methoxyisoflavonoid
7-methoxyisoflavonoid-skeleton
Hydroxyisoflavonoid
Isoflavanol
Isoflavanone
Isoflavan
Chromone
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	2.88	ALOGPS
logP	3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.4	ChemAxon
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	182.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.87 m³·mol⁻¹	ChemAxon
Polarizability	72.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

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
Bacteria	Actinobacteria	1	Human ; Human feces; Human saliva; Human urine; Human supragingival plaque; Human sputum; Human subgingival plaque	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

5488701

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

References

Synthesis Reference

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 Altromycin H (MMDBc0004167)

MOL for #<Metabolite:0x00007f2ac800e638>

3D MOL for #<Metabolite:0x00007f2ac800e638>

3D SDF for #<Metabolite:0x00007f2ac800e638>

3D-SDF for #<Metabolite:0x00007f2ac800e638>

PDB for #<Metabolite:0x00007f2ac800e638>

3D PDB for #<Metabolite:0x00007f2ac800e638>

SMILES for #<Metabolite:0x00007f2ac800e638>

INCHI for #<Metabolite:0x00007f2ac800e638>

Structure for #<Metabolite:0x00007f2ac800e638>

3D Structure for #<Metabolite:0x00007f2ac800e638>