Summary

IMPPAT Phytochemical identifier: IMPHY004603

Phytochemical name: Coniferin

Synonymous chemical names:
coniferin

External chemical identifiers:
CID:5280372, ChEMBL:CHEMBL459056, ChEBI:16220, ZINC:ZINC000013132552, FDASRS:M6616XLU2J, SureChEMBL:SCHEMBL321115, MolPort-001-741-026

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Chemical structure information

SMILES:
OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

InChIKey:
SFLMUHDGSQZDOW-FAOXUISGSA-N

DeepSMILES:
OC/C=C/cccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.963

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Chemical structure download