Summary

IMPPAT Phytochemical identifier: IMPHY003411

Phytochemical name: Scopolin

Synonymous chemical names:
7-glucoside (scopolin), murrayin, scopolin

External chemical identifiers:
CID:439514, ChEMBL:CHEMBL225024, ChEBI:16065, ZINC:ZINC000004082214, FDASRS:1Y49270PY8, SureChEMBL:SCHEMBL1674804, MolPort-001-683-953

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1

InChIKey:
SGTCGCCQZOUMJJ-YMILTQATSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoc=O)ccc6cc%10OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OC3CCCCO3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CCCCO3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CCCCC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Coumarin glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.745

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Chemical structure download