(3S,4S)-4-(3-CHLORO-BENZOYLOXY)-3-HYDROXY-2,2-DIMETHYL-6-OXO-3,4-DIHYDRO-2H,6H-1,5-DIOXA-TRIPHENYLENE-8-CARBOXYLIC ACID ETHYL ESTER

/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 ALUHVYZHOZSXGB-DQEYMECFSA-N
Smiles CCOC(=O)C1=CC(=O)Oc2c3[C@H](OC(=O)c4cccc(Cl)c4)[C@H](O)C(C)(C)Oc3c5ccccc5c12
InChI
InChI=1S/C28H23ClO8/c1-4-34-27(33)18-13-19(30)35-23-20(18)16-10-5-6-11-17(16)22-21(23)24(25(31)28(2,3)37-22)36-26(32)14-8-7-9-15(29)12-14/h5-13,24-25,31H,4H2,1-3H3/t24-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H23ClO8
Molecular Weight 522.93
AlogP 4.98
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 108.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Glycine max
- - - - 100
Rattus norvegicus
- - - - 50

Cross References

Resources Reference
ChEMBL CHEMBL2298523
PubChem 76335035
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