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7-demethylsuberosin

CAT: 1410-M20413-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M20413-01Size:2 mg
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Description
7-demethylsuberosin is a coumarin compound isolated from Angelica gigas Nakaiand has anti-inflammatory activityand exhibited inhibitory effects on PGE2 production with the IC50 values of 9.42 μM.
CAS Number
21422-04-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
230.26
Molecular Formula
C14H14O3
Notes
Research use only, not for human use.
Receptor
PGE2

Chemical Information

Demethylsuberosin

7-demethylsuberosin is a hydroxycoumarin that is 7-hydroxycoumarin which is substituted at position 6 by a 3-methylbut-2-en-1-yl group. A natural product found in Citropsis articulata. It has a role as a plant metabolite.

CAS Number21422-04-8
PubChem CID5316525
IUPAC Name7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
Molecular FormulaC14H14O3
Molecular Weight230.26
XLogP3.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity352
SMILES
CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C
InChI
InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
InChIKey
FIDUIAPDSKSUGO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Demethylsuberosin
CAS: 21422-04-8
CID: 5316525
Formula: C14H14O3
MW: 230.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight230.26
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass230.094294304
Monoisotopic Mass230.094294304
Topological Polar Surface Area46.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity352
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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