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: | 255 | |
|---|---|---|
| Name: | (3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: b-Zearalanol | |
| Labels: | ||
| CAS: | 42422-68-4 | |
| InChi Code: | InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -0.19 |
experimental value |
| 0.2988 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3022532 | US EPA CompTox Dashboard |