Summary

IMPPAT Phytochemical identifier: IMPHY002000

Phytochemical name: Kievitone

Synonymous chemical names:
kievitone

External chemical identifiers:
CID:119269, ChEBI:16832, FDASRS:96V5H76C4P, SureChEMBL:SCHEMBL571650

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(c2c1OCC(C2=O)c1ccc(cc1O)O)O)C

InChI:
InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3

InChIKey:
MERHMOCEIBOOMA-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6OCCC6=O))cccccc6O)))O))))))))))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=C1c2ccccc2OCC1c1ccccc1

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.412

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Chemical structure download