(+)-phytocassane A
PubChem CID: 10313699
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| Compound Synonyms | Phytocassane A, (+)-phytocassane A, 2beta-hydroxy-12,15-cassadiene-3,11-dione, XVEOIKIXOSKAFL-GARNVBSBSA-N, (3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione, Q27140058, (3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3CCCC(C)C32)C1 |
| Np Classifier Class | Cassane diterpenoids |
| Deep Smiles | C=CC=CC=O)[C@H][C@H][C@H]6C))CC[C@@H][C@]6C)C[C@H]O)C=O)C6C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3CCCC(O)C32)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3CC=CC(=O)C32)C1 |
| Inchi Key | XVEOIKIXOSKAFL-GARNVBSBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2beta-2-hydroxy-12,15-cassadiene-3,11-dione |
| Esol Class | Soluble |
| Functional Groups | C=CC(C)=CC(C)=O, CC(C)=O, CO |
| Compound Name | (+)-phytocassane A |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)(C[C@@H](C(=O)C3(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729