beta-zearalenol

Synonyms: "beta-zearalenol", "beta zearalenol", "beta-trans-Zearalenol", "A-zearalenol", "(3S,7S,11E)-3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one", "(3s,7s,11e)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1h-2-benzoxacyclotetradecin-1-one".

Source: Beta-zearalenol is a nonsteroidal estrogen of the resorcylic acid lactone group related to mycoestrogens found in Fusarium spp.

Identifiers:

IUPAC Name: (4S,8S,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CAS Number: 71030-11-0
PubChem ID: 6437352
InChiKey: FPQFYIAXQDXNOR-PMRAARRBSA-N
Canonical SMILES: CC1CCCC(CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O)O

Structural Properties:

Molecular Formula: C₁₈H₂₄O₅
Molecular Weight: 320.385

Pharmacophore Features:

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

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2D structure (.sdf)
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.