General
Preferred name
Neochlorogenic acid methyl ester
Synonyms
5-O-Caffeoylquinic acid methyl ester ()
Methyl 3-caffeoylquinate ()
Methyl neochlorogenate ()
3-O-Caffeoylquinic acid methyl ester ()
Methyl chlorogenate ()
CHLOROGENIC ACID METHYL ESTER ()
P&D ID
PD165372
CAS
123483-19-2
123410-65-1
29708-87-0
Tags
available
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
3-O-Caffeoylquinic acid methyl ester is a chemical constituent of Pyrrosia calvata[1].
DESCRIPTION
Methyl chlorogenate is an antioxidant, and has radical scavenging activity. Methyl chlorogenate is an anti-inflammatory agent. Methyl chlorogenate also inhibits hepatocellular carcinoma (HCC) cell proliferation and metastasis[1][2].
PRICE
161
DESCRIPTION
3-O-Caffeoylquinic acid methyl ester is a natural product derived from Morus alba L.
PRICE
149
PRICE
213
DESCRIPTION
Neochlorogenic acid methyl ester (5-O-Caffeoylquinic acid methyl ester), derived from Artemisia capillaris and black chokeberry [Aronia melanocarpa] fruits, exhibits weak anti-HBV activity, antioxidant properties, and quinone reductase activity with a CD of 6.7 ??M.
DESCRIPTION
Methyl chlorogenate is isolated from Eriobotrya japonica which is the inhibitor of NFkappaB.
(TargetMol Bioactive Compound Library)
DESCRIPTION
Neochlorogenic acid methyl ester (5-O-Caffeoylquinic acid methyl ester), derived from Artemisia capillaris and black chokeberry [Aronia melanocarpa] fruits, exhibits weak anti-HBV activity, antioxidant properties, and quinone reductase activity with a CD of 6.7 μM.
(TargetMol Bioactive Compound Library)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Cell lines
1
Organisms
0
Compound Sets
3
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
38
Molecular Weight
368.11
Hydrogen Bond Acceptors
9
Hydrogen Bond Donors
5
Rotatable Bonds
4
Ring Count
2
Aromatic Ring Count
1
cLogP
-0.56
TPSA
153.75
Fraction CSP3
0.41
Chiral centers
4.0
Largest ring
6.0
QED
0.27
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
antioxidant
HBV
NF-κB
Pathway
Microbiology/virology
oxidation-reduction
Anti-infection
Source data
