3beta-(6-deoxy-3-O-methyl-alpha-L-talopyranosyloxy)-1beta,14-dihydroxy-5beta-card-20(22)-enolide
PubChem CID: 20055381
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acovenoside A, 663-95-6, CHEBI:71022, 3beta-(6-deoxy-3-O-methyl-alpha-L-talopyranosyloxy)-1beta,14-dihydroxy-5beta-card-20(22)-enolide, 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-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, SCHEMBL1152589, CHEMBL3391850, NS00042335, Q27139260 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H][C@@H]O)[C@H]O[C@H]C[C@@H]O)[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@H]6O))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-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 | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | DKYDBQQIQAPGMH-XGOVAQEESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | acovenoside a |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, CO[C@H](C)OC |
| Compound Name | 3beta-(6-deoxy-3-O-methyl-alpha-L-talopyranosyloxy)-1beta,14-dihydroxy-5beta-card-20(22)-enolide |
| Exact Mass | 550.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 550.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20-,21+,22+,24+,25+,26+,27-,28+,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Acokanthera Oblongifolia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362089