ROBUSTAFLAVONE

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Synonyms
Molecule Category Free-form
UNII PJH7GVX7AL
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 BORWSEZUWHQTOK-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)C2=CC(=O)c3c(O)c(c(O)cc3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5
InChI
InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H18O10
Molecular Weight 538.46
AlogP 4.51
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 173.98
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Spinacia oleracea
- 44000-88000 - - 22

Cross References

Resources Reference
ChEMBL CHEMBL63677
FDA SRS PJH7GVX7AL
PubChem 5281694
SureChEMBL SCHEMBL561807
CONTENTS