Summary

IMPPAT Phytochemical identifier: IMPHY001764

Phytochemical name: 2-methoxy-1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene

Synonymous chemical names:
illiverin a

External chemical identifiers:
CID:16091585, ChEMBL:CHEMBL451017

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Chemical structure information

SMILES:
C/C=C/c1ccc(c(c1)OC)OCC=C(C)C

InChI:
InChI=1S/C15H20O2/c1-5-6-13-7-8-14(15(11-13)16-4)17-10-9-12(2)3/h5-9,11H,10H2,1-4H3/b6-5+

InChIKey:
NHYBZTUZLKGJMD-AATRIKPKSA-N

DeepSMILES:
C/C=C/cccccc6)OC)))OCC=CC)C

Functional groups:
CC=C(C)C, 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: 0.926

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Chemical structure download