(4bS)-4-hydroxy-2-(2-hydroxypropan-2-yl)-4b,8,8-trimethyl-6,7-dihydro-5H-phenanthren-3-one
PubChem CID: 90475307
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| 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))CO)C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4bS)-4-hydroxy-2-(2-hydroxypropan-2-yl)-4b,8,8-trimethyl-6,7-dihydro-5H-phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC=C3CCCCC3C2=C1 |
| Inchi Key | DNBZCESBSWEQIX-FQEVSTJZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | fuerstione |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC=C2C=C(C)C(=O)C(O)=C2C1, CO |
| Compound Name | (4bS)-4-hydroxy-2-(2-hydroxypropan-2-yl)-4b,8,8-trimethyl-6,7-dihydro-5H-phenanthren-3-one |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| 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/C20H26O3/c1-18(2)9-6-10-20(5)14(18)8-7-12-11-13(19(3,4)23)16(21)17(22)15(12)20/h7-8,11,22-23H,6,9-10H2,1-5H3/t20-/m0/s1 |
| Smiles | C[C@]12CCCC(C1=CC=C3C2=C(C(=O)C(=C3)C(C)(C)O)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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FOUND_INto/from Isodon Nilgherricus (Plant) Rel Props:Reference:ISBN:9788185042084