General
Preferred name
PD125742
Synonyms
1-Caffeoylquinic acid ()
1-O-Caffeoylquinic Acid ()
P&D ID
PD125742
CAS
1241-87-8
Tags
natural product
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()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
2
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
14
Properties
(calculated by RDKit )
Molecular Weight
354.1
Hydrogen Bond Acceptors
8
Hydrogen Bond Donors
6
Rotatable Bonds
4
Ring Count
2
Aromatic Ring Count
1
cLogP
-0.65
TPSA
164.75
Fraction CSP3
0.38
Chiral centers
2.0
Largest ring
6.0
QED
0.23
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
NF-¦ÊB
Pathway
NF-κB
Source data
