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Isochlorogenic acid C - 10mM in DMSO, high purity , CAS No.57378-72-0
Basic Description
Synonyms
Isochlorogenic acid C | 57378-72-0 | 4,5-Dicaffeoylquinic acid | 4,5-Di-O-caffeoylquinic acid | 3,4-DICQA | UNII-E57A0DKE0B | E57A0DKE0B | 4,5-DCQA | CHEMBL177126 | 89886-30-6 | 3,4-Di-O-Caffeoylquinic acid | NSC-649410 | (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
Isochlorogenic acid C (3,4-Dicaffeoylquinic acid; 4,5-Dicaffeoylquinic acid), which is a di-O-caffeoyl derivative of chlorogenic acid, is a well-known antioxidant from herbal plants and shows anti-viral effects against EV71.
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
Isochlorogenic acid C (3,4-Dicaffeoylquinic acid; 4,5-Dicaffeoylquinic acid), which is a di-O-caffeoyl derivative of chlorogenic acid, is a well-known antioxidant from herbal plants and shows anti-viral effects against EV71.
Taxonomic Classification
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 Tricarboxylic acids and derivatives Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Cyclohexanols Alpha hydroxy acids and derivatives Tertiary alcohols Enoate esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Quinic acid - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Tricarboxylic acid or derivatives - Catechol - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexanol - Fatty acid ester - Phenol - Fatty acyl - Hydroxy acid - Monocyclic benzene moiety - Alpha-hydroxy acid - Benzenoid - Tertiary alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Carbonyl group - Organic oxide - 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.
Product Properties
ALogP
1.687
hba_count
5
HBD Count
5
Rotatable Bond
9
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
INCHI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChIKey
UFCLZKMFXSILNL-RVXRWRFUSA-N
Smiles
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
Isomeric SMILES
C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
Molecular Weight
516.45
Reaxy-Rn
11340191
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11340191&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mg / mL) Max Solubility
10
DMSO(mM) Max Solubility
19.3629264166585
Molecular Weight
516.400 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
12
Rotatable Bond Count
9
Exact Mass
516.127 Da
Monoisotopic Mass
516.127 Da
Topological Polar Surface Area
211.000 Ų
Heavy Atom Count
37
Formal Charge
0
Complexity
887.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
2
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
2
Covalently-Bonded Unit Count
1
Citations of This Product
1.
Yu-Mei Zhao, Lv-Huan Wang, Si-Fan Luo, Qi-Qin Wang, Ruin Moaddel, Ting-Ting Zhang, Zheng-Jin Jiang.
(2018)
Magnetic beads-based neuraminidase enzyme microreactor as a drug discovery tool for screening inhibitors from compound libraries and fishing ligands from natural products. JOURNAL OF CHROMATOGRAPHY A,
1568
(123).
2.
Yi-Long Ma, Zhi Li, Zheng-Fang Wu, Qian-Lan Wu, Xin Guo, Ya-Fang Shang, Kiran Thakur, Zhao-Jun Wei.
(2024)
Amelioration activity of the high bioaccessible chrysanthemum (Gongju) phenolics on alcohol-induced oxidative injury in AML-12 cells. FOOD CHEMISTRY,
457
(140092).
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2 Citations