(41R,5AR,6AR,7S,10AS)-7,10A-DIMETHYL-2-OXO-2,4,5A,6,6A,7,8,9,10,10A-DECAHYDROBENZO[F]OXIRENO[2,3-I]ISOCHROMENE-7-CARBOXYLIC ACID

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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 WTKBBGKFHROQGZ-VEVAPSHJSA-N
Smiles C[C@@]1(CCC[C@@]2(C)[C@H]1C[C@H]3O[C@]34COC(=O)C=C24)C(=O)O
InChI
InChI=1S/C16H20O5/c1-14-4-3-5-15(2,13(18)19)9(14)6-11-16(21-11)8-20-12(17)7-10(14)16/h7,9,11H,3-6,8H2,1-2H3,(H,18,19)/t9-,11-,14+,15+,16+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20O5
Molecular Weight 292.33
AlogP 1.79
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 76.13
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hordeum vulgare
- - - - -72-20
Lepidium sativum
- - - - 20
Solanum lycopersicum
- - - - 20

Cross References

Resources Reference
ChEMBL CHEMBL2269809
PubChem 76323248
CONTENTS