((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHANOL

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WSKGRAGZAQRSED-FXJNCMGBSA-N
Smiles CC(C)c1ccc2c(CCC3[C@@](C)(CO)CCC[C@]23C)c1
InChI
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18?,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30O
Molecular Weight 286.45
AlogP 5.16
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 38904.51 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 38904.51 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261552
PubChem 67515799
SureChEMBL SCHEMBL2728630
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