Summary

IMPPAT Phytochemical identifier: IMPHY012720

Phytochemical name: Melilotoside

Synonymous chemical names:
melilotoside

External chemical identifiers:
CID:5280759, ChEMBL:CHEMBL374212, ChEBI:17531, ZINC:ZINC000004096644, FDASRS:M87W7715UB, SureChEMBL:SCHEMBL3678323, MolPort-001-742-654

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1

InChIKey:
GVRIYIMNJGULCZ-ZMKUSUEASA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6/C=C/C=O)O)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c/C=C/C(=O)O, 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: 1.6

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Chemical structure download