beta-zearalanol

Synonyms: "Taleranol", "beta zearalanol", "P-1560", "(3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one", "(3S,7S)-3,4,5,6,7,8,9,10,11,12-Decahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one", "Taleranolum".

Source: Beta-zearalanol is an estrogenic secondary metabolite produced by Fusarium spp.

Identifiers:

IUPAC Name: (4S,8S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CAS Number: 42422-68-4
PubChem ID: 65434
InChiKey: DWTTZBARDOXEAM-JSGCOSHPSA-N
Canonical SMILES: CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O

Structural Properties:

Molecular Formula: C₁₈H₂₆O₅
Molecular Weight: 322.401

Pharmacophore Features:

Number of bond donors: 3
Number of bond acceptors: 5
Number of atoms different from hydrogen: 23

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Fang H, Tong WD, Branham WS, Moland CL, Dial SL, Hong HX, Xie Q, Perkins R, Owens W, Sheehan DM. 2003. Study of 202 natural, synthetic, and environmental chemicals for binding to the androgen receptor. Chem Res Toxicol 16(10):1338-1358. DOI: 10.1021/tx030011g. URL: http://pubs.acs.org/doi/abs/10.1021/tx030011g.