Summary

IMPPAT Phytochemical identifier: IMPHY006072

Phytochemical name: 3,6-Bis(benzo[d][1,3]dioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diol

Synonymous chemical names:
4,8-dihydroxysesamin

External chemical identifiers:
CID:73067510

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Chemical structure information

SMILES:
OC1OC(C2C1C(OC2O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-22H,7-8H2

InChIKey:
XGGAWFDOIDZRPI-UHFFFAOYSA-N

DeepSMILES:
OCOCCC5COC5O)))cccccc6)OCO5)))))))))))cccccc6)OCO5

Functional groups:
COC(C)O, c1cOCO1

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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: 0.918

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Chemical structure download