1-Caffeoylquinic acid - ≥99% , CAS No.1241-87-8

CAS: 1241-87-8 Cat. No.: C1447859 Molecular Weight: 354.31 PubChem CID: 10155076

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

1-Caffeoylquinic acid is an effective NF-κB inhibitor, shows significant binding affinity to the RH domain of p105with K i of 0.002 μM and binding energy of 1.50 Kcal/mol. 1-Caffeoylquinic acid has anti-oxidative stress ability. 1-Caffeoylquinic acid inhibits PD-1/PD-L1 interact.

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
• IUPAC Name: (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
• InChIKey: GWTUHAXUUFROTF-AVXJPILUSA-N
• INCHI: 1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1
• Isomeric SMILES: C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
• PubChem CID: 10155076
• Molecular Weight: 354.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Cyclic alcohols and derivatives
          • Level6 Cyclitols and derivatives
            • Level7 Quinic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Cyclic alcohols and derivatives - Cyclitols and derivatives
• Direct Parent: Quinic acids and derivatives
• Alternative Parents: Coumaric acids and derivatives Cinnamic acid esters Styrenes Catechols Fatty acid esters Cyclohexanols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Enoate esters Polyols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Quinic acid - Cinnamic acid ester - Hydroxycinnamic acid or derivatives - Coumaric acid or derivatives - Cinnamic acid or derivatives - Styrene - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - Cyclohexanol - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary alcohol - Carboxylic acid ester - Polyol - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y