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N-Caffeoyltryptophan

CAT: 1410-M29476-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M29476-02Size:5 mg
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Description
N-Caffeoyltryptophan, a potential Sirt inhibitor, is screened using coffee extract. N-Caffeoyltryptophan inhibited Sirt2 (IC50; 8.7 μM) better than Sirt1 (IC50; 34μM) .
CAS Number
109163-69-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
366.373
Molecular Formula
C20H18N2O5
Notes
Research use only, not for human use.
Receptor
Sirtuin

Chemical Information

Caffeoyltryptophan

Caffeoyltryptophan has been reported in Athyrium filix-femina and Coffea canephora with data available.

CAS Number109163-69-1
PubChem CID15228042
IUPAC Name(2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular FormulaC20H18N2O5
Molecular Weight366.4
XLogP2
Topological Polar Surface Area123
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity567
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+/t16-/m0/s1
InChIKey
XITPERBRJNUFSB-BVBGJJFLSA-N
Chemical Structure
2D Structure
2D structure of Caffeoyltryptophan
CAS: 109163-69-1
CID: 15228042
Formula: C20H18N2O5
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP32
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass366.12157168
Monoisotopic Mass366.12157168
Topological Polar Surface Area123 Ų
Heavy Atom Count27
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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