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 QMSOYQWPUQBWKV-FIFLTTCUSA-N
Smiles COc1cc(\C=C\C(=O)c2cc(C(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)c(O)cc2O)cc(OC)c1OC
InChI
InChI=1S/C30H30O10/c1-35-25-11-17(12-26(36-2)29(25)39-5)7-9-21(31)19-15-20(24(34)16-23(19)33)22(32)10-8-18-13-27(37-3)30(40-6)28(14-18)38-4/h7-16,33-34H,1-6H3/b9-7+,10-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H30O10
Molecular Weight 550.55
AlogP 4.99
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 129.98
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2282423
PubChem 76327161