[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID: 9982084
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@H]5C=O)C))))))C)))))O))))C6))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O6 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3CCCCC3=CCC2C2CCCC12)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QYGCNWGDTWSRCZ-XYCCFREGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6428571428571429 |
| Rotatable Bond Count | 4.0 |
| Synonyms | banzoyllineolone, benzoyllineolone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, cC(=O)OC |
| Compound Name | [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.6 |
| 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 |
| Esol | -4.2687462352941195 |
| Inchi | InChI=1S/C28H36O6/c1-17(29)21-11-14-28(33)26(21,3)23(34-24(31)18-7-5-4-6-8-18)16-22-25(2)12-10-20(30)15-19(25)9-13-27(22,28)32/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21-,22+,23+,25-,26-,27-,28+/m0/s1 |
| Smiles | CC(=O)[C@@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=CC=C5)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 Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788172361150