Summary

IMPPAT Phytochemical identifier: IMPHY013318

Phytochemical name: Artepillin A

Synonymous chemical names:
artepillin a

External chemical identifiers:
CID:21626500, SureChEMBL:SCHEMBL5790015

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Chemical structure information

SMILES:
OCC(C1Cc2c(O1)c(CC=C(C)C)cc(c2)/C=C/C(=O)O)C

InChI:
InChI=1S/C19H24O4/c1-12(2)4-6-15-8-14(5-7-18(21)22)9-16-10-17(13(3)11-20)23-19(15)16/h4-5,7-9,13,17,20H,6,10-11H2,1-3H3,(H,21,22)/b7-5+

InChIKey:
IJQHPPUNNDWTDR-FNORWQNLSA-N

DeepSMILES:
OCCCCccO5)cCC=CC)C))))ccc6)/C=C/C=O)O)))))))))))C

Functional groups:
CC=C(C)C, CO, c/C=C/C(=O)O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCO2

Scaffold Graph/Node level:
C1CCC2OCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.163

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Chemical structure download