(4aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
PubChem CID: 14827280
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3093123, SCHEMBL17403057 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUMGJQLBBAYPNM-HXUWFJFHSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.413 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.328 |
| Compound Name | (4aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.240659381818182 |
| Inchi | InChI=1S/C20H26O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-12,21H,6-8H2,1-5H3/t20-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C(=O)C=C3[C@@]2(CCCC3(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all