MiMeDB: Showing metabocard for Isocitreohybridone A (MMDBc0017850)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:08:29 UTC

Update Date

2022-08-31 06:43:03 UTC

Metabolite ID

MMDBc0017850

Metabolite Identification

Common Name

Isocitreohybridone A

Description

Isocitreohybridone A belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on Isocitreohybridone A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110082D          

 43 47  0  0  1  0            999 V2000
    3.7360    3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    2.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.2445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2343    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    1.2202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3418    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    1.3578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8763    2.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4010    1.9405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5359    1.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4495    2.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    1.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    1.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  2  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  7  1  6  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28  8  1  6  0  0  0
 28 14  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  6  0  0  0
 30 22  1  0  0  0  0
 30 25  1  6  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  2  0  0  0  0
 32 17  2  0  0  0  0
 33 22  2  0  0  0  0
 34 24  2  0  0  0  0
 35 25  2  0  0  0  0
 36  9  1  0  0  0  0
 36 25  1  0  0  0  0
 37 16  1  0  0  0  0
 20 37  1  1  0  0  0
 38 17  1  0  0  0  0
 38 23  1  0  0  0  0
 39 18  1  0  0  0  0
 39 24  1  0  0  0  0
 18 40  1  1  0  0  0
 41 19  1  0  0  0  0
 20 42  1  6  0  0  0
 43 21  1  0  0  0  0
M  END


  Mrv1652305152110082D          

 43 47  0  0  1  0            999 V2000
    3.7360    3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    2.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.2445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2343    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    1.2202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3418    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    1.3578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8763    2.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4010    1.9405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5359    1.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4495    2.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    1.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    1.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  2  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  7  1  6  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28  8  1  6  0  0  0
 28 14  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  6  0  0  0
 30 22  1  0  0  0  0
 30 25  1  6  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  2  0  0  0  0
 32 17  2  0  0  0  0
 33 22  2  0  0  0  0
 34 24  2  0  0  0  0
 35 25  2  0  0  0  0
 36  9  1  0  0  0  0
 36 25  1  0  0  0  0
 37 16  1  0  0  0  0
 20 37  1  1  0  0  0
 38 17  1  0  0  0  0
 38 23  1  0  0  0  0
 39 18  1  0  0  0  0
 39 24  1  0  0  0  0
 18 40  1  1  0  0  0
 41 19  1  0  0  0  0
 20 42  1  6  0  0  0
 43 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017850

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12C[C@@]3(C)C([H])(C=C(C)[C@@]4(C)C(OC(C)=O)=C(C)C(=O)[C@@]34C(=O)OC)[C@@]3(CC[C@]([H])(OC(C)=O)C(C)(C)C13[H])C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O9/c1-14-12-19-27(7,30(25(35)36-9)22(33)15(2)23(28(14,30)8)38-17(4)32)13-18-21-26(5,6)20(37-16(3)31)10-11-29(19,21)24(34)39-18/h12,18-21H,10-11,13H2,1-9H3/t18-,19?,20-,21?,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
LYZBBEASIKBUHM-YWRAGVHASA-N

> <FORMULA>
C30H38O9

> <MOLECULAR_WEIGHT>
542.625

> <EXACT_MASS>
542.251582804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.27577453407038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,5R,9R,10S,12S,15S)-6,15-bis(acetyloxy)-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadeca-3,6-diene-9-carboxylate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
2.951256436

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.389224162154378

> <JCHEM_POLAR_SURFACE_AREA>
122.27000000000001

> <JCHEM_REFRACTIVITY>
138.97689999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,5R,9R,10S,12S,15S)-6,15-bis(acetyloxy)-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadeca-3,6-diene-9-carboxylate

> <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       6.974   6.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.480   1.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.202   1.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.346   5.864   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.047   0.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.022   0.166   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.173   0.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.014   5.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.653  -1.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.045   3.814   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.340   4.486   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.806   5.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.649   1.053   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.339   5.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.077   2.409   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.816   2.469   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.308   4.726   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.229   0.456   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.171   3.786   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.156   2.278   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.505   2.086   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.738   1.648   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.766   3.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.612   2.712   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.115   1.224   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.119   1.414   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.068   2.535   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.236   4.089   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.615   3.622   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.600   2.686   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.706   4.005   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.775   3.258   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.049   0.140   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.155   3.211   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.777   0.463   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.138   0.073   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.541   1.605   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.804   5.056   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.877   1.195   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0       3.413  -1.073   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.540   2.381   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.266   0.742   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.476   3.281   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   26                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   28                                                            
CONECT    9   36                                                            
CONECT   10   11   20                                                       
CONECT   11   10   29                                                       
CONECT   12   14   19                                                       
CONECT   13   18   27                                                       
CONECT   14    1   12   28                                                  
CONECT   15    2   22   23                                                  
CONECT   16    3   31   37                                                  
CONECT   17    4   32   38                                                  
CONECT   18   13   21   39   40                                             
CONECT   19   12   27   29   41                                             
CONECT   20   10   26   37   42                                             
CONECT   21   18   26   29   43                                             
CONECT   22   15   30   33                                                  
CONECT   23   15   28   38                                                  
CONECT   24   29   34   39                                                  
CONECT   25   30   35   36                                                  
CONECT   26    5    6   20   21                                             
CONECT   27    7   13   19   30                                             
CONECT   28    8   14   23   30                                             
CONECT   29   11   19   21   24                                             
CONECT   30   22   25   27   28                                             
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   22                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36    9   25                                                       
CONECT   37   16   20                                                       
CONECT   38   17   23                                                       
CONECT   39   18   24                                                       
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₃₈O₉

Average Mass

542.625

Monoisotopic Mass

542.251582804

IUPAC Name

methyl (1R,5R,9R,10S,12S,15S)-6,15-bis(acetyloxy)-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadeca-3,6-diene-9-carboxylate

Traditional Name

methyl (1R,5R,9R,10S,12S,15S)-6,15-bis(acetyloxy)-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadeca-3,6-diene-9-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3(C)C([H])(C=C(C)[C@@]4(C)C(OC(C)=O)=C(C)C(=O)[C@@]34C(=O)OC)[C@@]3(CC[C@]([H])(OC(C)=O)C(C)(C)C13[H])C(=O)O2

InChI Identifier

InChI=1S/C30H38O9/c1-14-12-19-27(7,30(25(35)36-9)22(33)15(2)23(28(14,30)8)38-17(4)32)13-18-21-26(5,6)20(37-16(3)31)10-11-29(19,21)24(34)39-18/h12,18-21H,10-11,13H2,1-9H3/t18-,19?,20-,21?,27-,28-,29+,30+/m0/s1

InChI Key

LYZBBEASIKBUHM-YWRAGVHASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Tetracarboxylic acid or derivatives
Caprolactone
Oxepane
Gamma butyrolactone
Methyl ester
Tetrahydrofuran
Enol ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.0043 g/L	ALOGPS
logP	4.33	ALOGPS
logP	2.95	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	122.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.98 m³·mol⁻¹	ChemAxon
Polarizability	56.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	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

Metabolic Reactions

Not Available

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

Source Type	Source Sub-type	Species	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

78443594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588033

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

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 Isocitreohybridone A (MMDBc0017850)

MOL for #<Metabolite:0x00007f46c65e0678>

3D MOL for #<Metabolite:0x00007f46c65e0678>

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3D PDB for #<Metabolite:0x00007f46c65e0678>

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INCHI for #<Metabolite:0x00007f46c65e0678>

Structure for #<Metabolite:0x00007f46c65e0678>

3D Structure for #<Metabolite:0x00007f46c65e0678>