Summary

IMPPAT Phytochemical identifier: IMPHY008017

Phytochemical name: 2-Methoxy-3-(2-methylbut-3-en-2-yl)-6-phenylpyran-4-one

Synonymous chemical names:
hyperenone a

External chemical identifiers:
CID:354049, ZINC:ZINC000001608436

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Chemical structure information

SMILES:
C=CC(c1c(OC)oc(cc1=O)c1ccccc1)(C)C

InChI:
InChI=1S/C17H18O3/c1-5-17(2,3)15-13(18)11-14(20-16(15)19-4)12-9-7-6-8-10-12/h5-11H,1H2,2-4H3

InChIKey:
CCCULUWXVWYUFL-UHFFFAOYSA-N

DeepSMILES:
C=CCccOC))occc6=O)))cccccc6))))))))))C)C

Functional groups:
C=CC, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc(-c2ccccc2)c1

Scaffold Graph/Node level:
OC1CCOC(C2CCCCC2)C1

Scaffold Graph level:
CC1CCCC(C2CCCCC2)C1

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.097

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Chemical structure download