Antiogenin
PubChem CID: 12306712
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| Compound Synonyms | antiogenin, 3beta,5,12beta,14-tetrahydroxy-5beta-card-20(22)-enolide, 2725-25-9, CHEBI:38405, DTXSID801194151, LMST01120007, Q27117832, Card-20(22)-enolide, 3,5,12,14-tetrahydroxy-, (3I(2),5I(2),12I(2))-, 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3,5,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3,5,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Inchi Key | ULRMPWVHLRZNOY-CFVFHYIWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | antiogenin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO |
| Compound Name | Antiogenin |
| Exact Mass | 406.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788185042053