(4bS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one
PubChem CID: 14104679
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | OC=CC=CC=C[C@]6C)CCCC6C)C)))))))))C=CC6=O))CC)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4bS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC=C3CCCCC3C2=C1 |
| Inchi Key | RRCPSCYNWVOUBD-FQEVSTJZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 15-deoxyfuerstione |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC=C2C=C(C)C(=O)C(O)=C2C1 |
| Compound Name | (4bS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one |
| Exact Mass | 298.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 298.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h7-8,11-12,22H,6,9-10H2,1-5H3/t20-/m0/s1 |
| Smiles | CC(C)C1=CC2=CC=C3[C@@](C2=C(C1=O)O)(CCCC3(C)C)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 Salvia Moorcroftiana (Plant) Rel Props:Reference:ISBN:9788185042138