Summary

IMPPAT Phytochemical identifier: IMPHY009040

Phytochemical name: Plicatin B

Synonymous chemical names:
plicatin b

External chemical identifiers:
CID:6438704, ChEMBL:CHEMBL451699, SureChEMBL:SCHEMBL1227605

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Chemical structure information

SMILES:
COC(=O)/C=C/c1ccc(c(c1)CC=C(C)C)O

InChI:
InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+

InChIKey:
LZEOAWXRNGQEHO-RMKNXTFCSA-N

DeepSMILES:
COC=O)/C=C/cccccc6)CC=CC)C)))))O

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

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.652

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Chemical structure download