Summary

IMPPAT Phytochemical identifier: IMPHY008363

Phytochemical name: Mundulea lactone

Synonymous chemical names:
mundulea lactone

External chemical identifiers:
CID:101289790, ZINC:ZINC000005230095

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Chemical structure information

SMILES:
C=CC(c1c(OC)cc(oc1=O)/C=C/c1ccccc1)(C)C

InChI:
InChI=1S/C19H20O3/c1-5-19(2,3)17-16(21-4)13-15(22-18(17)20)12-11-14-9-7-6-8-10-14/h5-13H,1H2,2-4H3/b12-11+

InChIKey:
KMDTUENEFAGCES-VAWYXSNFSA-N

DeepSMILES:
C=CCccOC))ccoc6=O)))/C=C/cccccc6))))))))))))C)C

Functional groups:
C=CC, 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: 1.28

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Chemical structure download