Summary

IMPPAT Phytochemical identifier: IMPHY011059

Phytochemical name: Desmethoxyyangonin

Synonymous chemical names:
5,6-dehydrokawain

External chemical identifiers:
CID:5273621, ChEMBL:CHEMBL254218, ChEBI:1995, ZINC:ZINC000000899562, FDASRS:F2MBQ8QRUN, SureChEMBL:SCHEMBL236641, MolPort-016-638-410

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Chemical structure information

SMILES:
COc1cc(/C=C/c2ccccc2)oc(=O)c1

InChI:
InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+

InChIKey:
DKKJNZYHGRUXBS-BQYQJAHWSA-N

DeepSMILES:
COccc/C=C/cccccc6))))))))oc=O)c6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc(C=Cc2ccccc2)o1

Scaffold Graph/Node level:
OC1CCCC(CCC2CCCCC2)O1

Scaffold Graph level:
CC1CCCC(CCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Kavalactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Styrylpyrones

NP Classifier Class: Kavalactones and derivatives

NP-Likeness score: 0.606

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Chemical structure download