Chrysophanol

Synonyms: 3-Methylchrysazin, "Turkey rhubarb", "1,8-Dihydroxy-3-methylanthraquinone", "1,8-dihydroxy-3-methylanthracene-9,10-dione", "Crysophanic acid", "1,8-Dihydroxy-3-methyl-9,10-anthracenedione", "4,5-Dihydroxy-2-methylanthraquinone", "Crysophanol", "2-Methyl-4,5-dihydroxyanthraquinone", "3-Methyl-1,8-dihydroxyanthraquinone", "1,8-Dihydroxy-3-Methyl-Anthraquinone"

Source: chrysophanol is an antimicrobial agent extracted from plants of Rheum genus.

Identifiers:

IUPAC Name: 1,8-dihydroxy-3-methylanthracene-9,10-dione
CAS Number: 481-74-3
PubChem ID: 10208
InChiKey: LQGUBLBATBMXHT-UHFFFAOYSA-N
Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O

Structural Properties:

Molecular Formula: C₁₅H₁₀O₄
Molecular Weight: 254,240

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 4
Number of atoms different from hydrogen: 19

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
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3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Emerging Contaminant

Syakti, A. D., Ahmed, M. M., Hidayati, N. V., Hilmi, E., Sulystyo, I., Piram, A., & Doumenq, P. (2013). Screening of emerging pollutants in the mangrove of Segara Anakan Nature Reserve, Indonesia. IERI Procedia, 5, 216-222.

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2D-structure

3D-structure