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: | 297 | |
|---|---|---|
| Name: | 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3',4',7-Trihydroxy isoflavone | |
| Labels: | ||
| CAS: | 485-63-2 | |
| InChi Code: | InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -2.35 |
experimental value |
| -1.9834 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |