16-Anhydrogitoxigenin
PubChem CID: 91809639
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| Compound Synonyms | 16-Anhydrogitoxigenin, 1FT289KX2B, UNII-1FT289KX2B, NSC 160845, RHODEXIN B, Cardo-16,20(22)-dienolide, 3,14-dihydroxy-, (3beta,5beta)-, (3beta,5beta)-3,14-Dihydroxycardo-16,20(22)-dienolide, .DELTA.16-ANHYDROGITOXIGENIN, NSC-160845, CARDA-16,20(22)-DIENOLIDE, 3,14-DIHYDROXY-, (3.BETA.,5.BETA.)-, 3-((3S,5R,8R,9S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, 3-[(3S,5R,8R,9S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, SCHEMBL21578276, DELTA16-ANHYDROGITOXIGENIN, Q27896812, CARDA-16,20(22)-DIENOLIDE, 3,14-DIHYDROXY-, (3BETA,5BETA)- |
|---|---|
| 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 | Androstane steroids |
| Deep Smiles | O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC=C5C=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 | 739.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H32O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2=CCC3C2CCC2C4CCCCC4CCC32)CO1 |
| Inchi Key | YGABECOLNBBTLH-OPBLIOOKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 16-anhydrogitoxigenin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C1=CC(=O)OC1, CO |
| Compound Name | 16-Anhydrogitoxigenin |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H32O4/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/h7,11,15-16,18-19,24,26H,3-6,8-10,12-13H2,1-2H3/t15-,16+,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=C4C5=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 Cryptostegia Grandiflora (Plant) Rel Props:Reference:ISBN:9788172360481