Summary

IMPPAT Phytochemical identifier: IMPHY004711

Phytochemical name: 5-Deoxykievitone hydrate

Synonymous chemical names:
5-deoxy-kievitone hydrate

External chemical identifiers:
CID:44257380, ChEBI:175606

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)C1COc2c(C1=O)ccc(c2CCC(O)(C)C)O

InChI:
InChI=1S/C20H22O6/c1-20(2,25)8-7-13-16(22)6-5-14-18(24)15(10-26-19(13)14)12-4-3-11(21)9-17(12)23/h3-6,9,15,21-23,25H,7-8,10H2,1-2H3

InChIKey:
BYQKGWSQMLLYGJ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)O))CCOccC6=O))cccc6CCCO)C)C)))))O

Functional groups:
CO, 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: 2.002

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Chemical structure download