(1R,3S,5R,7R,9R,10S)-4,11-DIMETHYL-6-(3,4,5-TRIMETHOXY-PHENYL)-2-((S)-3,4,5-TRIMETHOXY-PHENYL)-3,7-DIOXA-TRICYCLO[6.2.2.0*4,9*]DODECAN-12-ONE

/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 GVXCBZVARFSSLB-XLZSEDNSSA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2C[C@]3(C)O[C@@H]([C@H]4C[C@@H]3[C@@H](O2)C(=O)[C@@H]4C)c5cc(OC)c(OC)c(OC)c5
InChI
InChI=1S/C30H38O9/c1-15-18-13-19-27(25(15)31)38-24(16-9-20(32-3)28(36-7)21(10-16)33-4)14-30(19,2)39-26(18)17-11-22(34-5)29(37-8)23(12-17)35-6/h9-12,15,18-19,24,26-27H,13-14H2,1-8H3/t15-,18?,19-,24-,26-,27-,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38O9
Molecular Weight 542.62
AlogP 3.6
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 8.0
Polar Surface Area 90.91
Heavy Atoms 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 50

Cross References

Resources Reference
ChEMBL CHEMBL2298152
CONTENTS