Sarmentogenin
PubChem CID: 6437
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| Compound Synonyms | Sarmentogenin, 76-28-8, EX5655UIRZ, CHEBI:37665, 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, SARMENTOGENIN [MI], UNII-EX5655UIRZ, SCHEMBL1230965, CHEMBL1075814, DTXSID80878643, 5-beta-CARD-20(22)-ENOLIDE, 3-beta,11-alpha,14-TRIHYDROXY-, Card-20(22)-enolide, 3,11,14-trihydroxy-, (3beta,5beta,11alpha)-, 11.ALPHA.-HYDROXYDIGITOXIGENIN, NS00094829, Sarmentogenin (11-alpha-Hydoxydigitoxigenin), Q27117221, 3.BETA.,11.ALPHA.,14-TRIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE, CARD-20(22)-ENOLIDE, 3,11,14-TRIHYDROXY-, (3.BETA.,5.BETA.,11.ALPHA.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a., Q9Y6L6, Q9NPD5 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H34O5 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Inchi Key | FLMSQRUGSHIKCT-DDZQJACLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | sarmentogenin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO |
| Compound Name | Sarmentogenin |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| 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/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)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 Cryptolepis Dubia (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Reference:ISBN:9780387706375