Vernosterol
PubChem CID: 101967170
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| Compound Synonyms | Vernosterol, O385L990MT, UNII-O385L990MT, 29913-90-4, Stigmasta-8(14),15,24(28)-trien-3-ol, (3beta,5alpha,24Z)-, STIGMASTA-8(14),15,24(28)-TRIEN-3-OL, (3.BETA.,5.ALPHA.,24Z)-, (3S,5S,9R,10S,13R,17S)-10,13-dimethyl-17-((Z,2R)-5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,9,11,12,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, (3S,5S,9R,10S,13R,17S)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | C/C=CCC)C))/CC[C@H][C@H]C=CC=C[C@H]CC[C@]96C))))[C@@]C)CC[C@@H]C[C@@H]6CC%10))))O)))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5S,9R,10S,13R,17S)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O |
| Scaffold Graph Node Bond Level | C1=CC2=C3CCC4CCCCC4C3CCC2C1 |
| Inchi Key | PSJWKKYLLIKCCF-SXVLOLDXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | vernosterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC(C)=C1C=CCC1, CO |
| Compound Name | Vernosterol |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,12-13,19-20,22-23,25,27,30H,8-11,14-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,27+,28+,29-/m1/s1 |
| Smiles | C/C=C(/CC[C@@H](C)[C@H]1C=CC2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)\C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Baccharoides Anthelmintica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172363093; ISBN:9788190648912