Summary

IMPPAT Phytochemical identifier: IMPHY013525

Phytochemical name: Sesaminol glucoside

Synonymous chemical names:
sesaminol glucosides

External chemical identifiers:
CID:72577875

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Chemical structure information

SMILES:
OCC1OC(Oc2cc3OCOc3cc2C2OCC3C2COC3c2ccc3c(c2)OCO3)C(C(C1O)O)O

InChI:
InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5,13-14,20-30H,6-10H2

InChIKey:
HVDZWQPYIXKSCL-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccOCOc5cc9COCCC5COC5cccccc6)OCO5))))))))))))))))))))))))))CCC6O))O))O

Functional groups:
CO, COC, c1cOCO1, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1C1OCC3C(c4cc5c(cc4OC4CCCCO4)OCO5)OCC13)OCO2

Scaffold Graph/Node level:
C1CCC(OC2CC3OCOC3CC2C2OCC3C2COC3C2CCC3OCOC3C2)OC1

Scaffold Graph level:
C1CCC(CC2CC3CCCC3CC2C2CCC3C(C4CCC5CCCC5C4)CCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.605

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Chemical structure download