Synonyms
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 GKAJCVFOJGXVIA-DXKBKAGUSA-N
Smiles COc1ccc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
InChI
InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24O9
Molecular Weight 420.41
AlogP 1.14
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 149.07
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition after 72 hr by NCCLS M27-A broth microdilution method Botryotinia fuckeliana None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 30 uM after 144 hr by NCCLS M27-A broth microdilution method Phomopsis obscurans None
Octanol-water partition coefficient, log P of the compound by HPLC analysis None 0.74

Cross References

Resources Reference
ChEMBL CHEMBL109266
PubChem 637213
SureChEMBL SCHEMBL160068
ZINC ZINC03983954