Summary

IMPPAT Phytochemical identifier: IMPHY002919

Phytochemical name: Lignan

Synonymous chemical names:
lignan

External chemical identifiers:
CID:261166, SureChEMBL:SCHEMBL30935

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Chemical structure information

SMILES:
CCOC(=O)C1C(C)C(=O)c2c(C1c1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC

InChI:
InChI=1S/C25H30O8/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6/h9-13,21-22H,8H2,1-7H3

InChIKey:
PEIBIXYUYBVLDS-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCC)C=O)ccC6cccOC))ccc6)OC)))OC)))))))cccc6)OC)))OC

Functional groups:
COC(C)=O, cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(c2ccccc2)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(C2CCCCC2)C2CCCCC12

Scaffold Graph level:
CC1CCC(C2CCCCC2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.588

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Chemical structure download