(4R,6AR,7S,10AS)-METHYL 4-ISOPROPYL-7,10A-DIMETHYL-2-OXO-4,6,6A,7,8,9,10,10A-OCTAHYDRO-2H-BENZO[F]ISOCHROMENE-7-CARBOXYLATE

/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 FCETVXGBHNPYHQ-QOJCHSLYSA-N
Smiles COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC=C3[C@H](OC(=O)C=C23)C(C)C
InChI
InChI=1S/C20H28O4/c1-12(2)17-13-7-8-15-19(3,14(13)11-16(21)24-17)9-6-10-20(15,4)18(22)23-5/h7,11-12,15,17H,6,8-10H2,1-5H3/t15-,17-,19-,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28O4
Molecular Weight 332.43
AlogP 4.13
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Allium cepa
- - - - 20-20
Hordeum vulgare
- - - - 20
Lepidium sativum
- - - - 20

Cross References

Resources Reference
ChEMBL CHEMBL2269810
PubChem 15479301
CONTENTS