FLAVONE-7-O-[6-ACYL]-GLUCOSIDE

/static/temp/default.svg Search structure
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 IOUNSMJYMDTOGK-XNBWIAOKSA-N
Smiles CC(=O)C[C@H]1O[C@@H](Oc2ccc3C(=O)C=C(Oc3c2)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C23H22O8/c1-12(24)9-19-20(26)21(27)22(28)23(31-19)29-14-7-8-15-16(25)11-17(30-18(15)10-14)13-5-3-2-4-6-13/h2-8,10-11,19-23,26-28H,9H2,1H3/t19-,20-,21+,22-,23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22O8
Molecular Weight 426.42
AlogP 1.33
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 122.52
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2252878
PubChem 76333661
CONTENTS