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1-Caffeoylquinic acid

1-Caffeoylquinic acid structure

CAS No:
1241-87-8
Formula:
C16H18O9
Chemical Name:
1-Caffeoylquinic acid
Synonyms:
Cyclohexanecarboxylic acid,1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-,(1α,3R,4α,5R)-;Cinnamic acid,3,4-dihydroxy-,(-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester;Cyclohexanecarboxylic acid,1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4,5-trihydroxy-,(1α,3R,4α,5R)-;Cyclohexanecarboxylic acid,1,3,4,5-tetrahydroxy-,(-)-,1-(3,4-dihydroxycinnamate);(1α,3R,4α,5R)-1-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxycyclohexanecarboxylic acid;1-Caffeoylquinic acid;1-O-Caffeoylquinic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

1-Caffeoylquinic acid is an effective NF-κB inhibitor, shows significant binding affinity to the RH domain of p105 with Ki of 0.002 μM and binding energy of 1.50 Kcal/mol[1]. 1-Caffeoylquinic acid has anti-oxidative stress ability[2]. 1-Caffeoylquinic acid inhibits PD-1/PD-L1 interact[3].

1-O-caffeoylquinic acid is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (-)-quinic acid. It has a role as a Camellia sinensis metabolite, a NF-kappaB inhibitor, an antineoplastic agent and an antioxidant. It is a quinic acid and an alkyl caffeate ester. It derives from a trans-caffeic acid. It derives from a hydride of a (-)-quinic acid.

1-Caffeoylquinic acid Basic Attributes

Molecular Weight：

354.309

Exact Mass：

354.31

UNII：

8WO78APH4R

Characteristics

PSA：

164.75000

XLogP3：

0.06

Density：

1.7±0.1 g/cm3

Boiling Point：

636.2±55.0 °C at 760 mmHg

Flash Point：

234.5±25.0 °C

Refractive Index：

1.690

Vapor Pressure：

4.66E-17mmHg at 25°C

Computed Properties

Molecular Weight:354.31
XLogP3:-0.4
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:5
Exact Mass:354.09508215
Monoisotopic Mass:354.09508215
Topological Polar Surface Area:165
Heavy Atom Count:25
Complexity:520
Defined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 1241-87-8

Grade: Pharmaceutical grade

Content: 99%

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