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: | 277 | |
|---|---|---|
| Name: | (1S,10R,11S,13S,14R,15S)-13,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,13,14-triol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 16b-OH-16-Methyl-3-methyl-estradiol | |
| Labels: | ||
| CAS: | 5108-94-1 | |
| InChi Code: | InChI=1S/C19H26O3/c1-18-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(18)10-19(2,22)17(18)21/h4,6,9,14-17,20-22H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -1.48 |
experimental value |
| 0.0187 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |