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Demethylnobiletin

CAT: 1568-C14257-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:1568-C14257-1mgSize:1 mg
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CAS Number
2174-59-6
Synonyms
5-Demethylnobiletin
Target
Lipoxygenase
Applications
Metabolism
Smiles
COC1=C (C=C (C=C1) C2=CC (=O) C3=C (C (=C (C (=C3O2) OC) OC) OC) O) OC
Molecular Formula
C20H20O8
Additionnal Information
Demethylnobiletin (5-Demethylnobiletin) is a unique flavonoid found in citrus fruits with potential chemopreventive effects against human cancers.5-Demethylnobiletin is a direct inhibitor of 5-LOX with IC50 of 0.1 μM, without affecting the expression of COX-2. 5-Demethylnobiletin has anti-inflammatory activity, inhibits leukotriene B 4 (LTB4) formation in rat neutrophils and elastase release in human neutrophils with IC50 of 0.35 μM.
Storage Conditions
3 years -20°C powder

Chemical Information

5-Demethylnobiletin

Demethylnobiletin is an ether and a member of flavonoids.

CAS Number2174-59-6
PubChem CID358832
IUPAC Name2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one
Molecular FormulaC20H20O8
Molecular Weight388.4
XLogP3.2
Topological Polar Surface Area92.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity579
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC
InChI
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3
InChIKey
DOFJNFPSMUCECH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Demethylnobiletin
CAS: 2174-59-6
CID: 358832
Formula: C20H20O8
MW: 388.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass388.11581759
Monoisotopic Mass388.11581759
Topological Polar Surface Area92.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity579
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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