Summary

IMPPAT Phytochemical identifier: IMPHY004897

Phytochemical name: Sesamolinol

Synonymous chemical names:
(+)-sesamolinol, sesamolinol

External chemical identifiers:
CID:443019, ChEBI:9127

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Chemical structure information

SMILES:
COc1cc(ccc1O)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1

InChIKey:
OJVGWDJIYBTWDS-AFHBHXEDSA-N

DeepSMILES:
COcccccc6O))))O[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5

Functional groups:
COC, c1cOCO1, cO, cOC, cO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(OC2OCC3C2COC3C2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(CC2CCC3C2CCC3C2CCC3CCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.434

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Chemical structure download