Summary

IMPPAT Phytochemical identifier: IMPHY012971

Phytochemical name: Sesaminol

Synonymous chemical names:
sesaminol

External chemical identifiers:
CID:94672, ChEBI:145778, SureChEMBL:SCHEMBL12600772

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Chemical structure information

SMILES:
Oc1cc2OCOc2cc1[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20+/m0/s1

InChIKey:
KQRXQIPRDKVZPW-ISZNXKAUSA-N

DeepSMILES:
OcccOCOc5cc9[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5

Functional groups:
COC, c1cOCO1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2

Scaffold Graph/Node level:
C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1

Scaffold Graph level:
C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.21

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Chemical structure download