emodin

Synonyms: "emodol", "frangula emodin", "rheum emodin", "schuttgelb", "3-methyl-1,6,8-trihydroxyanthraquinone", "1,3,8-trihydroxy-6-methylanthraquinone", "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone"

Source: emodin is used to treat rheumatoid arthritis, osteoarthritis, dysmenorrhea, and to alleviate moderate pain.

Identifiers:

IUPAC Name: 1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CAS Number: 518-82-1
PubChem ID: 3220
InChiKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O

Structural Properties:

Molecular Formula: C15H10O5
Molecular Weight: 270,2369

Pharmacophore Features:

Number of bond donors: 3
Number of bond acceptors: 5
Number of atoms different from hydrogen: 20

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Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

HSDB (Hazardous Substances Data Bank)

CCRIS (Chemical Carcinogenesis Research Information System)

GENE-TOX

CTD (Comparative Toxicogenomics Database)

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


Matsuda H, Shimoda H, Morikawa T, Yoshikawa M. 2001. Phytoestrogens from the roots of Polygonum cuspidatum (Polygonaceae): structure-requirement of hydroxyanthraquinones for estrogenic activity. Bioorganic & Medicinal Chemistry Letters 11(14):1839-1842.

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