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 UFCOFVQQQJBZLJ-WGDLNXRISA-N
Smiles COc1cc(\C=C\C(=O)c2cc(C(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)c(OC)cc2OC)cc(OC)c1OC
InChI
InChI=1S/C32H34O10/c1-35-25-18-26(36-2)22(24(34)12-10-20-15-29(39-5)32(42-8)30(16-20)40-6)17-21(25)23(33)11-9-19-13-27(37-3)31(41-7)28(14-19)38-4/h9-18H,1-8H3/b11-9+,12-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H34O10
Molecular Weight 578.61
AlogP 5.44
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 14.0
Polar Surface Area 107.98
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2282415
PubChem 76309029