Summary

IMPPAT Phytochemical identifier: IMPHY013025

Phytochemical name: Dihydrosesamin

Synonymous chemical names:
dihydrosesamin

External chemical identifiers:
CID:10871980, ChEMBL:CHEMBL1079706, ZINC:ZINC000014642046

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Chemical structure information

SMILES:
OC[C@H]1[C@H](CO[C@@H]1c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H20O6/c21-8-15-14(5-12-1-3-16-18(6-12)25-10-23-16)9-22-20(15)13-2-4-17-19(7-13)26-11-24-17/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20+/m0/s1

InChIKey:
JOCPSXXUQJXDBI-AUSJPIAWSA-N

DeepSMILES:
OC[C@H][C@H]CO[C@@H]5cccccc6)OCO5)))))))))))Ccccccc6)OCO5

Functional groups:
CO, COC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1CC1COC(c3ccc4c(c3)OCO4)C1)OCO2

Scaffold Graph/Node level:
C1OC2CCC(CC3COC(C4CCC5OCOC5C4)C3)CC2O1

Scaffold Graph level:
C1CC2CCC(CC3CCC(C4CCC5CCCC5C4)C3)CC2C1

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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: Furanoid lignans

NP-Likeness score: 1.348

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Chemical structure download