Summary

IMPPAT Phytochemical identifier: IMPHY012799

Phytochemical name: Kushenol D

Synonymous chemical names:
kushenol d

External chemical identifiers:
CID:5318893, SureChEMBL:SCHEMBL564117

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1OC)O)O)CC(C(=C)C)CC=C(C)C

InChI:
InChI=1S/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3/b12-10+

InChIKey:
LZSUTCMOKIJOBI-ZRDIBKRKSA-N

DeepSMILES:
COcccO)ccc6C=O)/C=C/cccccc6OC))))O)))))))))O))CCC=C)C))CC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.863

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Chemical structure download