Summary

IMPPAT Phytochemical identifier: IMPHY010842

Phytochemical name: Kusunokinin

Synonymous chemical names:
kusunokinin

External chemical identifiers:
CID:384876, ChEMBL:CHEMBL2228191, ZINC:ZINC000006006751, MolPort-039-338-822

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1

InChIKey:
LEVKKQBBEVGIKN-JKSUJKDBSA-N

DeepSMILES:
COcccccc6OC)))))C[C@H]COC=O)[C@@H]5Ccccccc6)OCO5

Functional groups:
COC(C)=O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 1.076

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Chemical structure download