Summary
IMPPAT Phytochemical identifier: IMPHY002205
Phytochemical name: Sesamolin
Synonymous chemical names:(+)-sesamolin, 2-(3,4-methylenedioxyphenoxy)-6(3,4-methylenedioxyphenyl)-cis-3 7-dioxabicyclo-(3.3.0)-octane (sesamolin), sesamolin
External chemical identifiers:CID:101746, ChEMBL:CHEMBL2059646, ChEBI:175751, ZINC:ZINC000006094187, FDASRS:7A90TJ149G, SureChEMBL:SCHEMBL163696, MolPort-020-005-858
Chemical structure information
SMILES:
C1Oc2c(O1)cc(cc2)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2InChI:
InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1InChIKey:
ZZMNWJVJUKMZJY-AFHBHXEDSA-NDeepSMILES:
COccO5)cccc6))O[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5Functional groups:
COC, c1cOCO1, cO[C@H](C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1cc2c(cc1OC1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2Scaffold Graph/Node level:
C1OC2CCC(OC3OCC4C3COC4C3CCC4OCOC4C3)CC2O1Scaffold Graph level:
C1CC2CCC(CC3CCC4C3CCC4C3CCC4CCCC4C3)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Benzodioxoles
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Furofuranoid lignans
NP-Likeness score: 1.164
Chemical structure download
