Summary

IMPPAT Phytochemical identifier: IMPHY000144

Phytochemical name: (+)-Episesaminone

Synonymous chemical names:
(+)-episesaminone

External chemical identifiers:
CID:10523159, ZINC:ZINC000014435830

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Chemical structure information

SMILES:
OC[C@@H]1[C@H](OC[C@@H]1C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14-,20+/m0/s1

InChIKey:
RZIWMSJDPYUACC-PJSUUKDQSA-N

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

Functional groups:
CO, COC, c1cOCO1, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccc2c(c1)OCO2)C1COC(c2ccc3c(c2)OCO3)C1

Scaffold Graph/Node level:
OC(C1COC(C2CCC3OCOC3C2)C1)C1CCC2OCOC2C1

Scaffold Graph level:
CC(C1CCC2CCCC2C1)C1CCC(C2CCC3CCCC3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans

NP-Likeness score: 1.044

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Chemical structure download