Summary

IMPPAT Phytochemical identifier: IMPHY015338

Phytochemical name: 4H-Pyran-4-one, 3-hydroxy-2,6-dimethyl-

Synonymous chemical names:
3-hydroxy-2,6-dimethyl-4h-pyran-4-one

External chemical identifiers:
CID:228129, ChEMBL:CHEMBL122155, ZINC:ZINC000001571223, SureChEMBL:SCHEMBL2590278

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Chemical structure information

SMILES:
Cc1cc(=O)c(c(o1)C)O

InChI:
InChI=1S/C7H8O3/c1-4-3-6(8)7(9)5(2)10-4/h3,9H,1-2H3

InChIKey:
XDEZVFBBUCLCGZ-UHFFFAOYSA-N

DeepSMILES:
Cccc=O)cco6)C))O

Functional groups:
c=O, cO, 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: 0.716

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Chemical structure download