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Emodin

CAT: 1568-C16752-01Size: 100 mgDry Ice: YesHazardous: No
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CAT#:1568-C16752-01Size:100 mg
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CAS Number
518-82-1
SKU
C16752-100mg
Target
Dehydrogenase
Applications
Metabolism
Smiles
CC1=CC2=C (C (=C1) O) C (=O) C3=C (C2=O) C=C (C=C3O) O
Molecular Formula
C15H10O5
Additionnal Information
Emodin is a purgative resin, 6-methyl-1,3,8-trihydroxyanthraquinone, from rhubarb, the buckthorn and Japanese Knotweed (Fallopia japonica) .
Storage Conditions
2 years -80 in solvent

Chemical Information

Emodin

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-).

CAS Number518-82-1
PubChem CID3220
IUPAC Name1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Molecular FormulaC15H10O5
Molecular Weight270.24
XLogP2.7
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity434
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
InChIKey
RHMXXJGYXNZAPX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Emodin
CAS: 518-82-1
CID: 3220
Formula: C15H10O5
MW: 270.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.24
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass270.05282342
Monoisotopic Mass270.05282342
Topological Polar Surface Area94.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity434
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-E523000-100MGEmodin

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