Compound Summary

General Compound Information

castalagin

Description
Isolated from sweet chestnut Castanea sativa Vescalagin is the (33alpha)-isomer of vescalagin. Vescalagin is found in nuts.
Synonyms
Castalagin;  Vescalagin;  24312-00-3;  36001-47-5;  NSC297535;
FlavorDB ID
720
PUBCHEM ID
168165
Molecular Weight
934.6
Molecular Formula
C41H26O26
Openeye Can Smiles
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
IUPAC Inchikey
UDYKDZHZAKSYCO-UHFFFAOYSA-N
Similarity
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Compound Classification
  • ClassyFire Ontology
Compound Quality
CATEGORY QUALITY THRESHOLD OCCURENCE REFERENCE
taste astringent 1.100e+0 µmol/L red wine details
taste astringent 1.100e+0 µmol/L red wine details
taste bitter 1.690e+3 µmol/L red wine details
taste astringent 1.100e+0 µmol/L whisky details
taste astringent 1.100e+0 µmol/L whisky details
taste bitter 1.690e+3 µmol/L whisky details
taste astringent 1.100e+0 µmol/L whisky details
taste astringent 1.100e+0 µmol/L details
taste astringent 1.100e+0 µmol/L red wine details
Compound Toxicity
Toxicity and Food Additive Safety of this compound is not available!
Receptors
Receptor REFERENCE EC50 [µM] Effective Concentration [µM]
TAS2R7 details 4.44 100.00
TAS2R7 details 7.26 100.00
GC-MS Consensus Spectra
GC-MS Consensus Spectra information of this compound is not available!