Summary

IMPPAT Phytochemical identifier: IMPHY001351

Phytochemical name: Elemicin

Synonymous chemical names:
elemicin, elemicine, elimicin, elimicine

External chemical identifiers:
CID:10248, ChEMBL:CHEMBL458690, ChEBI:4771, ZINC:ZINC000000899845, FDASRS:HSZ191AKAN, SureChEMBL:SCHEMBL68542, MolPort-003-824-417

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Chemical structure information

SMILES:
C=CCc1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

InChIKey:
BPLQKQKXWHCZSS-UHFFFAOYSA-N

DeepSMILES:
C=CCcccOC))ccc6)OC)))OC

Functional groups:
C=CC, cOC

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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: Benzenoids

ClassyFire Class: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.652

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Chemical structure download