Summary

IMPPAT Phytochemical identifier: IMPHY012867

Phytochemical name: Kushenol C

Synonymous chemical names:
kushenol c

External chemical identifiers:
CID:5481237, ZINC:ZINC000033832193, SureChEMBL:SCHEMBL564580, MolPort-039-338-716

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Chemical structure information

SMILES:
CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)O)O)C

InChI:
InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m1/s1

InChIKey:
WAAPHYJTKSTXSX-CQSZACIVSA-N

DeepSMILES:
CC=CC[C@@H]C=C)C))CccO)cccc6occccccc6O)))O)))))cc6=O))O))))))O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 2.329

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Chemical structure download