Summary

IMPPAT Phytochemical identifier: IMPHY006922

Phytochemical name: Allixin

Synonymous chemical names:
allixin, allixin[3-hydroxy-5-methoxy-6-methyl-2-penthyl-4h-pyran-4-one]

External chemical identifiers:
CID:86374, ChEBI:172466, FDASRS:851A356OPF, SureChEMBL:SCHEMBL1229111

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Chemical structure information

SMILES:
CCCCCc1oc(C)c(c(=O)c1O)OC

InChI:
InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3

InChIKey:
OHRPDNHRQKOLGN-UHFFFAOYSA-N

DeepSMILES:
CCCCCcocC)cc=O)c6O)))OC

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccocc1

Scaffold Graph/Node level:
OC1CCOCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 4-pyrone derivatives

NP-Likeness score: 1.205

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Chemical structure download