Summary

IMPPAT Phytochemical identifier: IMPHY007435

Phytochemical name: 3-O-Feruloylquinic acid

Synonymous chemical names:
3-o-feruloyl-quinic-acid

External chemical identifiers:
CID:9799386, ChEMBL:CHEMBL3526659, ChEBI:86388, ZINC:ZINC000003804531, SureChEMBL:SCHEMBL10307370, MolPort-001-740-183

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C[C@H]([C@H]2O)O)C(=O)O)ccc1O

InChI:
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1

InChIKey:
RAGZUCNPTLULOL-KJJWLSQTSA-N

DeepSMILES:
COccc/C=C/C=O)O[C@@H]C[C@@]O)C[C@H][C@H]6O))O)))C=O)O)))))))))ccc6O

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

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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: 2.093

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Chemical structure download