3-Epidigitoxigenin
PubChem CID: 12305991
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| Compound Synonyms | 3-epi-digitoxigenin, 545-52-8, 3-Epidigitoxigenin, 3alpha,14beta-Dihydroxy-5beta,14beta-carda-20(22)-enolide, epi-Digitoxigenin, 3-alpha-Digitoxigenin, 3-alpha-Hydroxydigitoxigenin, SCHEMBL9275490, (3-alpha,5-beta)-3,14-Dihydroxycard-20(22)-enolide, CHEMBL3250509, XZTUSOXSLKTKJQ-CTZIAKJASA-N, DTXSID901272100, HY-N12438, DA-70009, CS-0906695, 3a,14b-dihydroxy-5b-carda-20(22)-dienolid, (3I+/-,5I(2))-3,14-Dihydroxycard-20(22)-enolide, 5-beta-CARD-20(22)-ENOLIDE, 3-alpha,14-DIHYDROXY-, Card-20(22)-enolide, 3,14-dihydroxy-, (3-alpha,5-beta)-, 3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3,14-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 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| 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]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3,14-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 | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H34O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Inchi Key | XZTUSOXSLKTKJQ-CTZIAKJASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-epidigitoxigenin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO |
| Compound Name | 3-Epidigitoxigenin |
| Exact Mass | 374.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 374.5 |
| 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/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17-,18+,19-,21+,22-,23+/m1/s1 |
| Smiles | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)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 Digitalis Lanata (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1366480