Summary

IMPPAT Phytochemical identifier: IMPHY011914

Phytochemical name: Neochlorogenic acid

Synonymous chemical names:
5-o-caffeoylquinic acid, 5-o-caffeoylquinic-acid, chlorogenic acid, neo, neo-chlorogenic acid, neo-chlorogenic-acid, neochlorogenic, neochlorogenic acid

External chemical identifiers:
CID:5280633, ChEMBL:CHEMBL249450, ChEBI:16384, ZINC:ZINC000004096248, FDASRS:O4601UER1Z, SureChEMBL:SCHEMBL13567302, MolPort-001-740-201

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Chemical structure information

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

InChI:
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1

InChIKey:
CWVRJTMFETXNAD-NXLLHMKUSA-N

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

Functional groups:
CC(=O)O, CO, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCCC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 2.246

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Chemical structure download