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Eupatorin

CAT: 0572-TRC-E938840-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E938840-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
855-96-9
Hazard Statement
No Data Available
Smiles
COc1ccc(cc1O)C2=CC(=O)c3c(O)c(OC)c(OC)cc3O2
Molecular Formula
C18 H16 O7
Molecular Weight
344.32
InChI
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
Additionnal Information
IUPAC name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Eupatorin

Eupatorin is a trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups. It has a role as a Brassica napus metabolite, an antineoplastic agent, a vasodilator agent, a calcium channel blocker, a P450 inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is a polyphenol, a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a 6-hydroxyluteolin.

CAS Number855-96-9
PubChem CID97214
IUPAC Name5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
Molecular FormulaC18H16O7
Molecular Weight344.3
XLogP2.9
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity520
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
InChI
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
InChIKey
KLAOKWJLUQKWIF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Eupatorin
CAS: 855-96-9
CID: 97214
Formula: C18H16O7
MW: 344.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.3
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass344.08960285
Monoisotopic Mass344.08960285
Topological Polar Surface Area94.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity520
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

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