Summary

IMPPAT Phytochemical identifier: IMPHY003134

Phytochemical name: 9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

Synonymous chemical names:
alpha-peltatin-alpha-d-glucopyranoside

External chemical identifiers:
CID:294474, MolPort-005-945-075

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Chemical structure information

SMILES:
OCC1OC(Oc2c3CC4COC(=O)C4C(c3cc3c2OCO3)c2cc(OC)c(c(c2)OC)O)C(C(C1O)O)O

InChI:
InChI=1S/C27H30O13/c1-34-14-4-10(5-15(35-2)20(14)29)18-12-6-16-25(38-9-37-16)24(13(12)3-11-8-36-26(33)19(11)18)40-27-23(32)22(31)21(30)17(7-28)39-27/h4-6,11,17-19,21-23,27-32H,3,7-9H2,1-2H3

InChIKey:
HUCNZRPYZDCCEF-UHFFFAOYSA-N

DeepSMILES:
OCCOCOccCCCOC=O)C5Cc9ccc%13OCO5)))))))cccOC))ccc6)OC)))O)))))))))))))))CCC6O))O))O

Functional groups:
CO, COC(C)=O, c1cOCO1, cO, cOC, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2Cc3c(cc4c(c3OC3CCCCO3)OCO4)C(c3ccccc3)C12

Scaffold Graph/Node level:
OC1OCC2CC3C(CC4OCOC4C3OC3CCCCO3)C(C3CCCCC3)C21

Scaffold Graph level:
CC1CCC2CC3C(CC4CCCCC4)C4CCCC4CC3C(C3CCCCC3)C12

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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: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 2.104

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Chemical structure download