10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:324
Name:2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Morin
Labels:
CAS:480-16-0
InChi Code:InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H

Properties

M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)

ValueSource or prediction
-3.35

experimental value

-2.7423

Tab2.Model_4: EDC estrogen receptor binding (Training set)