(1R,10S)-10-HYDROXY-1,6,6-TRIMETHYL-10-(2-OXOPROPYL)-1,2,6,7,8,9-HEXAHYDROPHENANTHRO[1,2-B]FURAN-11(10H)-ONE

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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 KZLPKGGMSDHTRS-YTEVENLXSA-N
Smiles C[C@H]1COC2=C1C(=O)[C@](O)(CC(=O)C)c3c4CCCC(C)(C)c4ccc23
InChI
InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26O4
Molecular Weight 354.44
AlogP 3.05
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.6
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 1737.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 1737.8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261307
CONTENTS