Virgatic acid
PubChem CID: 14489125
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| Compound Synonyms | Virgatic acid, Momordic acid, 14356-51-5, Vergatic acid, 3beta-hydroxy-1-oxoolean-12-en-28-oic acid, UNII-7K3293BNX3, 7K3293BNX3, Olean-12-en-28-oic acid, 3beta-hydroxy-1-oxo-, Olean-12-en-28-oic acid, 3-hydroxy-1-oxo-, (3beta)-, CHEBI:67945, (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid, AKOS040762493, CS-0159027, VIRGATIC ACID (CONSTITUENT OF BANABA LEAF), Q27136422, VIRGATIC ACID (CONSTITUENT OF BANABA LEAF) [DSC], OLEAN-12-EN-28-OIC ACID, 3.BETA.-HYDROXY-1-OXO-, OLEAN-12-EN-28-OIC ACID, 3-HYDROXY-1-OXO-, (3.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CC[C@H]O)C[C@H][C@@]6C)[C@H]CC=C[C@@][C@@]6CC%10))C))C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))))C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCC3C4CCC5CCCCC5C4=CCC3C12 |
| Inchi Key | IZWBODJDDBCDFA-DXEZAUPJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | momordic acid, vergatic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=O, CC=C(C)C, CO |
| Compound Name | Virgatic acid |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,27+,28+,29-,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C(=O)C[C@@H](C3(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Mucronata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Reference:ISBN:9788172361792 - 4. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:ISBN:9788172363093