Summary
IMPPAT Phytochemical identifier: IMPHY014895
Phytochemical name: 5-[3-(1,3-Benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Synonymous chemical names:(+)-sesamin, d-sesamin, sesamin, sesamin, d-, sesamin,(+)
External chemical identifiers:CID:5204, ChEMBL:CHEMBL1904496, SureChEMBL:SCHEMBL94518, MolPort-004-955-154
Chemical structure information
SMILES:
C1Oc2c(O1)cc(cc2)C1OCC2C1COC2c1ccc2c(c1)OCO2InChI:
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2InChIKey:
PEYUIKBAABKQKQ-UHFFFAOYSA-NDeepSMILES:
COccO5)cccc6))COCCC5COC5cccccc6)OCO5Functional groups:
COC, c1cOCO1
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2Scaffold Graph/Node level:
C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1Scaffold Graph level:
C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Furanoid lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Furofuranoid lignans
NP-Likeness score: 0.747
Chemical structure download