Molecular Identity
Emodin
1,3,8-trihydroxy-6-methylanthracene-9,10-dione
PubChem CID: 3220
Emodin is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, a laxative and a plant metabolite. It is functionally related to an emodin anthrone. It is a conjugate acid of an emodin(1-).
2D Structure
Properties
C15H10O5
Molecular Formula
270.24
Molecular Weight
g/mol
270.0528
Exact Mass
Da
2.7
XLogP
Drug-like (Lipinski: < 5)
94.8
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
5
H-Bond Acceptors
434
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OIsomeric SMILES
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OSynonyms(20)
emodin518-82-1EmodolFrangula emodin1,3,8-trihydroxy-6-methylanthracene-9,10-dioneSchuttgelbRheum emodinArchinFrangulic acid3-Methyl-1,6,8-trihydroxyanthraquinonePersian Berry Lake1,3,8-Trihydroxy-6-methylanthraquinone1,3,8-Trihydroxy-6-methyl-9,10-anthracenedioneC.I. Natural Yellow 146-Methyl-1,3,8-trihydroxyanthraquinone
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Emodin
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