Summary

IMPPAT Phytochemical identifier: IMPHY011920

Phytochemical name: Isohinokinin

Synonymous chemical names:
isohinokinin

External chemical identifiers:
CID:10871927, ChEMBL:CHEMBL182073, ZINC:ZINC000001872255

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Chemical structure information

SMILES:
O=C1OC[C@@H]([C@@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15-/m0/s1

InChIKey:
DDWGQGZPYDSYEL-GJZGRUSLSA-N

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

Functional groups:
COC(C)=O, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC(CC2CCC3CCCC3C2)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: 1.096

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Chemical structure download