Totarolone
PubChem CID: 22295782
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| Compound Synonyms | Totarolone, (4aS,10aR)-7-hydroxy-1,1,4a-trimethyl-8-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one, CHEMBL5420464, (4aS*,10aR*)-7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a- octahydrophenanthren-2-one |
|---|---|
| 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 | CC1CCC2C(CCC3CCCCC32)C1 |
| Np Classifier Class | Totarane diterpenoids |
| Deep Smiles | O=CCC[C@][C@H]C6C)C))CCcc6cccc6CC)C)))O)))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3CCCCC32)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aR)-7-hydroxy-1,1,4a-trimethyl-8-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2c3ccccc3CCC2C1 |
| Inchi Key | AOHUEFCBXPOOLQ-OXJNMPFZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | totarolone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, cO |
| Compound Name | Totarolone |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16,21H,6,9-11H2,1-5H3/t16-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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