Summary

IMPPAT Phytochemical identifier: IMPHY004786

Phytochemical name: (+-)-5-Deoxykievitone

Synonymous chemical names:
5-deoxykieviton, 5-deoxykievitone

External chemical identifiers:
CID:442770, ChEMBL:CHEMBL3120668, ChEBI:63, FDASRS:01J606C35G, SureChEMBL:SCHEMBL1546594

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc2c1OCC(C2=O)c1ccc(cc1O)O)C

InChI:
InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3

InChIKey:
JIJYZALGIIQXKE-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6OCCC6=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=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: 2.225

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Chemical structure download