Summary

IMPPAT Phytochemical identifier: IMPHY012857

Phytochemical name: Artepillin C

Synonymous chemical names:
artepillin, artepillin c

External chemical identifiers:
CID:5472440, ChEMBL:CHEMBL456309, SureChEMBL:SCHEMBL1229229

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Chemical structure information

SMILES:
CC(=CCc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)C

InChI:
InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+

InChIKey:
KABCFARPAMSXCC-JXMROGBWSA-N

DeepSMILES:
CC=CCccc/C=C/C=O)O))))ccc6O))CC=CC)C)))))))))))C

Functional groups:
CC=C(C)C, c/C=C/C(=O)O, 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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.278

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Chemical structure download