7-METHOXY-3A,10B-DIMETHYL-1,2,3,3A,5A,7,10B,10C-OCTAHYDRO-5,8-DIOXAACEPHENTHRYLENE-4,9-DIONE

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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 XFWZBMTTXLUWKW-YIUHCBHRSA-N
Smiles CO[C@H]1OC(=O)C=C2C1=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34
InChI
InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11-,13-,14+,16-,17+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20O5
Molecular Weight 304.34
AlogP 2.3
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 61.83
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Lepidium sativum
- - - - 20

Cross References

Resources Reference
ChEMBL CHEMBL480480
PubChem 301929
SureChEMBL SCHEMBL7497165
CONTENTS