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Kahweol

CAT: 0926-GAA89443-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-GAA89443-02Size:100 mg
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CAS Number
6894-43-5
MDL Number
MFCD00171665
Smiles
C[C@@]12C=CC3=C ([C@H]1CC[C@]45[C@H]2CC[C@H] (C4) [C@] (C5) (CO) O) C=CO3
Molecular Formula
C20H26O3
Molecular Weight
314.42 g/mol
Controlled
No

Chemical Information

Kahweol

Kahweol is a diterpenoid with formula C20H26O3, isolated from the beans of Coffea arabica. It exhibits antioxidant, anti-inflammatory, anti-angiogenesis and anti-proliferative properties. It has a role as an antioxidant, an antineoplastic agent, an angiogenesis inhibitor, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is a primary alcohol, a diterpenoid, a member of furans, a tertiary alcohol and an organic heteropentacyclic compound.

CAS Number6894-43-5
PubChem CID114778
IUPAC Name(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol
Molecular FormulaC20H26O3
Molecular Weight314.4
XLogP3.4
Topological Polar Surface Area53.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity545
SMILES
C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3
InChI
InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
InChIKey
JEKMKNDURXDJAD-HWUKTEKMSA-N
Chemical Structure
2D Structure
2D structure of Kahweol
CAS: 6894-43-5
CID: 114778
Formula: C20H26O3
MW: 314.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass314.18819469
Monoisotopic Mass314.18819469
Topological Polar Surface Area53.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity545
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TBZ2578Kahweol
HY-N7210Kahweol acetate
T71478-01Kahweol stearate
T68642-01Kahweol palmitate
540248Kahweol Eicosanate
T71479-01Kahweol oleate
MBS5814018Kahweol linoleate

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