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 VAJCUPZKJQVAFX-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)C2=CC(=O)c3cc4C(=O)C=C(Oc4cc3O2)c5cc(OC)c(OC)c(OC)c5
InChI
InChI=1S/C30H26O10/c1-33-25-7-15(8-26(34-2)29(25)37-5)21-12-19(31)17-11-18-20(32)13-22(40-24(18)14-23(17)39-21)16-9-27(35-3)30(38-6)28(10-16)36-4/h7-14H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26O10
Molecular Weight 546.52
AlogP 4.34
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 8.0
Polar Surface Area 107.98
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL1983672
PubChem 386069