Summary

IMPPAT Phytochemical identifier: IMPHY008419

Phytochemical name: Kushenol E

Synonymous chemical names:
kushenol e

External chemical identifiers:
CID:127234, ChEMBL:CHEMBL4579018, ZINC:ZINC000005158921, SureChEMBL:SCHEMBL17626616, MolPort-039-338-719

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Chemical structure information

SMILES:
CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C

InChI:
InChI=1S/C25H28O6/c1-13(2)5-8-17-23(29)18(9-6-14(3)4)25-22(24(17)30)20(28)12-21(31-25)16-10-7-15(26)11-19(16)27/h5-7,10-11,21,26-27,29-30H,8-9,12H2,1-4H3/t21-/m0/s1

InChIKey:
ZTEYEFPSJPSRRA-NRFANRHFSA-N

DeepSMILES:
CC=CCccO[C@@H]CC=O)c6ccc%10O))CC=CC)C)))))O)))))cccccc6O)))O)))))))))))C

Functional groups:
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: 2.13

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Chemical structure download