Summary

IMPPAT Phytochemical identifier: IMPHY012923

Phytochemical name: Isomyristicin

Synonymous chemical names:
isomyristicin

External chemical identifiers:
CID:6436484, ChEMBL:CHEMBL1642213, ChEBI:173923, ZINC:ZINC000002566085, MolPort-001-784-762

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Chemical structure information

SMILES:
C/C=C/c1cc(OC)c2c(c1)OCO2

InChI:
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+

InChIKey:
DHUZAAUGHUHIDS-ONEGZZNKSA-N

DeepSMILES:
C/C=C/cccOC))ccc6)OCO5

Functional groups:
c/C=C/C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.01

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Chemical structure download