Drevogenin A
PubChem CID: 202357
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| Compound Synonyms | Drevogenin A, 10163-83-4, [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate, 14-beta-Pregn-5-en-20-one, 3-beta,11-alpha,12-beta,14-tetrahydroxy-, 11-acetate 12-isovalerate, Pregn-5-en-20-one, 11-(acetyloxy)-3,14-dihydroxy-12-(3-methyl-1-oxobutoxy)-, (3-beta,11-alpha,12-beta,14-beta)-, 11alpha-Acetoxy-3beta,14beta-dihydroxy-12beta-[(3-methyl-1-oxobutyl)oxy]pregn-5-en-20-one, Pregn-5-en-20-one, 11-(acetyloxy)-3,14-dihydroxy-12-(3-methyl-1-oxobutoxy)-, (3beta,11alpha,12beta,14beta)-, ((3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-12-yl) 3-methylbutanoate, DTXSID80906410, AKOS040761642, CS-0024206, F92742, 11-(Acetyloxy)-3,14-dihydroxy-20-oxopregn-5-en-12-yl 3-methylbutanoate, 14-Pregn-5-en-20-one, 3,11,12,14-tetrahydroxy-, 11-acetate 12-isovalerate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CC=O)O[C@H][C@H][C@@H]CC=C[C@]6C)CC[C@@H]C6)O))))))))[C@@][C@@][C@@H]6OC=O)CCC)C))))))C)[C@H]CC5))C=O)C))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H42O7 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | VZYFPJYRFFDDKS-GJULNNQYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | drevogenin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, CO |
| Compound Name | Drevogenin A |
| Exact Mass | 490.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.6 |
| 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/C28H42O7/c1-15(2)13-22(32)35-25-24(34-17(4)30)23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(25,28)6/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19-,20+,21+,23+,24-,25+,26-,27-,28-/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O)C)[C@@]4([C@]1([C@H](CC4)C(=O)C)C)O)OC(=O)C |
| 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 Dregea Volubilis (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084