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: | 229 | |
|---|---|---|
| Name: | (1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-4,5,14-triol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-OH-Estradiol | |
| Labels: | ||
| CAS: | 362-05-0 | |
| InChi Code: | InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 1.47 |
experimental value |
| 0.6635 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |