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(E, E) -Bisdemethoxycurcumin

CAT: 0926-FB64958-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FB64958-01Size:25 mg
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CAS Number
33171-05-0
Synonyms
(1E,6E) -1,7-Bis (4-hydroxyphenyl) -1,6-heptadiene-3,5-dione; Curcumin III
MDL Number
MFCD03419284
Smiles
C1=CC (=CC=C1/C=C/C (=O) CC (=O) /C=C/C2=CC=C (C=C2) O) O
Molecular Formula
C19H16O4
Molecular Weight
308.33 g/mol
Controlled
No

Chemical Information

Bisdemethoxycurcumin

Bisdemethoxycurcumin is a beta-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a polyphenol, an enone, a beta-diketone and a diarylheptanoid. It is functionally related to a 4-coumaric acid.

CAS Number33171-05-0
PubChem CID5315472
IUPAC Name(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Molecular FormulaC19H16O4
Molecular Weight308.3
XLogP3.3
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity408
SMILES
C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
InChIKey
PREBVFJICNPEKM-YDWXAUTNSA-N
Chemical Structure
2D Structure
2D structure of Bisdemethoxycurcumin
CAS: 33171-05-0
CID: 5315472
Formula: C19H16O4
MW: 308.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.3
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass308.10485899
Monoisotopic Mass308.10485899
Topological Polar Surface Area74.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity408
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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