glyceollin I

Synonyms: "(-)-glyceollin I", "(6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diol"

Source: glyceollin I is a glyceollin, a type of prenylated pterocarpan. It is a phytoalexin found in the soybean.

Identifiers:

IUPAC Name: (6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2?c]pyrano[2,3?h]chromene-6a,9(11aH)-diol
CAS Number: 57103-57-8
PubChem ID: 162807
InChiKey: YIFYYPKWOQSCRI-AZUAARDMSA-N
Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O)C

Structural Properties:

Molecular Formula: C₂₀H₁₈O₅
Molecular Weight: 338.354

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 5
Number of atoms different from hydrogen: 25

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

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Burow ME, Boue SM, Collins-Burow BM, Melnik LI, Duong BN, Carter-Wientjes CH, Li S, Wiese TE, Cleveland TE, McLachlan JA. 2001. Phytochemical glyceollins, isolated from soy, mediate antihormonal effects through estrogen receptor alpha and beta. J Clin Endocrinol Metab 86(4):1750-1758.