Summary

IMPPAT Phytochemical identifier: IMPHY013463

Phytochemical name: Clusin

Synonymous chemical names:
clusin

External chemical identifiers:
CID:44575537, ChEMBL:CHEMBL476708, ChEBI:168832, SureChEMBL:SCHEMBL15783195

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Chemical structure information

SMILES:
COc1cc(CC2C(O)OCC2Cc2ccc3c(c2)OCO3)cc(c1OC)OC

InChI:
InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3

InChIKey:
SOCNBZCAGNYAED-UHFFFAOYSA-N

DeepSMILES:
COcccCCCO)OCC5Ccccccc6)OCO5)))))))))))))))ccc6OC)))OC

Functional groups:
COC(C)O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2COCC2Cc2ccc3c(c2)OCO3)cc1

Scaffold Graph/Node level:
C1CCC(CC2COCC2CC2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC2CC2CCC3CCCC3C2)CC1

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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: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.319

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Chemical structure download