Summary

IMPPAT Phytochemical identifier: IMPHY013230

Phytochemical name: 7-Oxohinokinin

Synonymous chemical names:
7-oxohinokinin

External chemical identifiers:
CID:14757943, ZINC:ZINC000014646870, MolPort-035-706-053

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Chemical structure information

SMILES:
O=C1OC[C@@H]([C@H]1C(=O)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H16O7/c21-19(12-2-4-15-17(7-12)27-10-25-15)18-13(8-23-20(18)22)5-11-1-3-14-16(6-11)26-9-24-14/h1-4,6-7,13,18H,5,8-10H2/t13-,18-/m0/s1

InChIKey:
NJTZMJYMSGEBJC-UGSOOPFHSA-N

DeepSMILES:
O=COC[C@@H][C@H]5C=O)cccccc6)OCO5))))))))))Ccccccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)OCO3)C1C(=O)c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OCOC3C2)C1C(O)C1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC(CC2CCC3CCCC3C2)C1C(C)C1CCC2CCCC2C1

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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: 0.664

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Chemical structure download