Summary

IMPPAT Phytochemical identifier: IMPHY000753

Phytochemical name: Matairesinoside

Synonymous chemical names:
matairesinoside

External chemical identifiers:
CID:486612, ChEMBL:CHEMBL459834, ChEBI:132820, ZINC:ZINC000044361247, SureChEMBL:SCHEMBL4359082, MolPort-046-153-187

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,26+/m0/s1

InChIKey:
AAGCATAPYOEULE-LHHMAMHXSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(C)=O, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)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: Dibenzylbutyrolactone lignans

NP-Likeness score: 1.88

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Chemical structure download