(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,12,14,17-pentol
PubChem CID: 101268474
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@]5O)CO)C))))))C))))))))C6))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,12,14,17-pentol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H34O6 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PJDRPKPUOVBEGQ-NKGNTKRCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9047619047619048 |
| Rotatable Bond Count | 1.0 |
| Synonyms | deniagenin |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,12,14,17-pentol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9816814 |
| Inchi | InChI=1S/C21H34O6/c1-11(22)20(26)8-9-21(27)14-5-4-12-10-13(23)6-7-18(12,2)15(14)16(24)17(25)19(20,21)3/h4,11,13-17,22-27H,5-10H2,1-3H3/t11?,13-,14+,15+,16-,17+,18-,19+,20+,21-/m0/s1 |
| Smiles | CC([C@@]1(CC[C@]2([C@@]1([C@@H]([C@H]([C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O)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 Marsdenia Roylei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all