Summary

IMPPAT Phytochemical identifier: IMPHY004981

Phytochemical name: Docosyl caffeate

Synonymous chemical names:
docosyl caffeate

External chemical identifiers:
CID:5316952, ChEMBL:CHEMBL1933863, ZINC:ZINC000073220104, SureChEMBL:SCHEMBL883452, MolPort-023-298-972

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C31H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(34)25-23-28-22-24-29(32)30(33)27-28/h22-25,27,32-33H,2-21,26H2,1H3/b25-23+

InChIKey:
GUWHMEMJBCLEBP-WJTDDFOZSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))O

Functional groups:
c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP-Likeness score: 0.485

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Chemical structure download