Summary

IMPPAT Phytochemical identifier: IMPHY009216

Phytochemical name: 2-[[2-(4-Hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxane-3,4,5-triol

Synonymous chemical names:
prupaside

External chemical identifiers:
CID:14521034

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)C1OCC(C1COC1OCC(C(C1O)O)O)Cc1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3

InChIKey:
GLRJVMYTCIKGGK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC))))COCCC5COCOCCCC6O))O))O))))))))CcccOC))ccc6)OC)))O

Functional groups:
CO, COC, COC(C)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2COC(c3ccccc3)C2COC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(CC2COC(C3CCCCC3)C2COC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCC2C(CC3CCCCC3)CCC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans

NP-Likeness score: 1.545

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Chemical structure download