Summary

IMPPAT Phytochemical identifier: IMPHY002502

Phytochemical name: Isomyricanone

Synonymous chemical names:
isomyricanone

External chemical identifiers:
CID:101609249

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Chemical structure information

SMILES:
COc1c(O)cc2c(-c3cc(CCC(=O)CCCC2)ccc3O)c1OC

InChI:
InChI=1S/C21H24O5/c1-25-20-18(24)12-14-5-3-4-6-15(22)9-7-13-8-10-17(23)16(11-13)19(14)21(20)26-2/h8,10-12,23-24H,3-7,9H2,1-2H3

InChIKey:
SWUJYGKPQHJGOA-UHFFFAOYSA-N

DeepSMILES:
COccO)ccc-cccCCC=O)CCCC%12)))))))ccc6O)))))))c6OC

Functional groups:
CC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCc2ccccc2-c2cccc(c2)CC1

Scaffold Graph/Node level:
OC1CCCCC2CCCCC2C2CCCC(CC1)C2

Scaffold Graph level:
CC1CCCCC2CCCCC2C2CCCC(CC1)C2

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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: Diarylheptanoids

NP Classifier Class: Biaryl type diarylheptanoids

NP-Likeness score: 1.679

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Chemical structure download