Summary

IMPPAT Phytochemical identifier: IMPHY010947

Phytochemical name: Cyclokievitone

Synonymous chemical names:
1'',2''-dehydrocyclokievitone, cyclokievitone

External chemical identifiers:
CID:156777, ChEMBL:CHEMBL4084828, ChEBI:4019, FDASRS:99EDA7W2K8

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)C1COc2c(C1=O)c(O)cc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3

InChIKey:
AWLFGFDTGPLHKG-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)O))CCOccC6=O))cO)ccc6C=CCO6)C)C

Functional groups:
cC(C)=O, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OCC1c1ccccc1)C=CCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12

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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: 2.756

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Chemical structure download