Summary

IMPPAT Phytochemical identifier: IMPHY010002

Phytochemical name: Isoelemicin

Synonymous chemical names:
(e)-isoelemicin, elemicin, iso trans, iso-elemicin, isoelemicin, isoelemicine

External chemical identifiers:
CID:5318557, ChEMBL:CHEMBL121548, ChEBI:80837, ZINC:ZINC000001747260, FDASRS:9260LA114I, SureChEMBL:SCHEMBL8350155, MolPort-003-824-547

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Chemical structure information

SMILES:
C/C=C/c1cc(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/h5-8H,1-4H3/b6-5+

InChIKey:
RRXOQHQFJOQLQR-AATRIKPKSA-N

DeepSMILES:
C/C=C/cccOC))ccc6)OC)))OC

Functional groups:
c/C=C/C, 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: 0.596

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Chemical structure download