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:	225
	Name:	(4S,8R,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Zearalenol
	Labels:
	CAS:	36455-72-8
	InChi Code:	InChI=1S/C18H24O5/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/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

Properties

M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)

Value	Source or prediction
1.63	experimental value
0.3347	Tab2.Model_4: EDC estrogen receptor binding (Training set)