Summary

IMPPAT Phytochemical identifier: IMPHY006194

Phytochemical name: 4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-

Synonymous chemical names:
kuwanon e

External chemical identifiers:
CID:6440408, ChEMBL:CHEMBL4173326, ChEBI:175402, ZINC:ZINC000005158610

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Chemical structure information

SMILES:
C/C(=CCc1cc(c(cc1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C

InChI:
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1

InChIKey:
GJFHZVPRFLHEBR-KETROQBRSA-N

DeepSMILES:
C/C=CCcccccc6O)))O))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))/CCC=CC)C

Functional groups:
C/C=C(/C)C, CC=C(C)C, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.463

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Chemical structure download