Summary

IMPPAT Phytochemical identifier: IMPHY005309

Phytochemical name: Kievitone hydrate

Synonymous chemical names:
kievitone hydrate

External chemical identifiers:
CID:188458, ChEBI:17529, SureChEMBL:SCHEMBL1999610

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Chemical structure information

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

InChI:
InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3

InChIKey:
QISUKJAAXYVLMA-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)O))CCOccC6=O))cO)ccc6CCCO)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: 2.19

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Chemical structure download