Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002257

Phytochemical name: Myristicin

Synonymous chemical names:
miristicin, myristicin, myristicine, Myristicin, Myristicine

External chemical identifiers:
CID:CID_4276, ChEMBL:CHEMBL481044, ChEBI:CHEBI:68234, ZINC:ZINC000000403089, FDASRS:04PD6CT78W, SureChEMBL:SCHEMBL68041, MolPort-003-925-569

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Chemical structure information

SMILES:
C=CCc1cc(OC)c2c(c1)OCO2

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

InChIKey:
BNWJOHGLIBDBOB-UHFFFAOYSA-N

DeepSMILES:
C=CCcccOC))ccc6)OCO5

Functional groups:
C=CC, cOC, c1cOCO1

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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: 1.028

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Chemical structure download