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

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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 RNGNTLDUTPZCSN-QNDGTLDXSA-N
Smiles COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@H]3O[C@]34COC(=O)C=C24
InChI
InChI=1S/C17H22O5/c1-15-5-4-6-16(2,14(19)20-3)10(15)7-12-17(22-12)9-21-13(18)8-11(15)17/h8,10,12H,4-7,9H2,1-3H3/t10-,12-,15+,16+,17+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22O5
Molecular Weight 306.35
AlogP 2.01
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 65.13
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hordeum vulgare
- - - - 20-20
Solanum lycopersicum
- - - - 20-20
Triticum aestivum
- - - - 20

Cross References

Resources Reference
ChEMBL CHEMBL2269808
PubChem 76330495
CONTENTS