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: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)

ValueSource or prediction
-0.19

experimental value

0.2988

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

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