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 YIEQGZHYLKMVQG-UHFFFAOYSA-N
Smiles OC1=C(C(C2=COc3ccccc3C2=O)C4=C(O)c5ccccc5OC4=O)C(=O)Oc6ccccc16
InChI
InChI=1S/C28H16O8/c29-24-14-7-1-4-10-18(14)34-13-17(24)21(22-25(30)15-8-2-5-11-19(15)35-27(22)32)23-26(31)16-9-3-6-12-20(16)36-28(23)33/h1-13,21,30-31H

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H16O8
Molecular Weight 480.42
AlogP 3.59
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 119.36
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2282919
PubChem 54734172