Summary

IMPPAT Phytochemical identifier: IMPHY005884

Phytochemical name: 2,3-Dehydrokievitone

Synonymous chemical names:
2,3-dehydrokiebitone, 2,3-dehydrokievitone

External chemical identifiers:
CID:5746354, ChEMBL:CHEMBL4086888, ChEBI:175549, ZINC:ZINC000014762971, FDASRS:M463PIR1IG, MolPort-019-937-098

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1O)O)O)C

InChI:
InChI=1S/C20H18O6/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/h3-4,6-9,21-24H,5H2,1-2H3

InChIKey:
RWDSADRZXTYPMY-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6occc6=O))cccccc6O)))O))))))))))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

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: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.048

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Chemical structure download