General
Preferred name
CIRSIMARIN
Synonyms
P&D ID
PD166747
CAS
13020-19-4
Tags
available
drug candidate
natural product
Drug indication
Discovery agent
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 ]]
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
16
Properties
(calculated by RDKit )
Molecular Weight
476.13
Hydrogen Bond Acceptors
11
Hydrogen Bond Donors
5
Rotatable Bonds
6
Ring Count
4
Aromatic Ring Count
3
cLogP
0.36
TPSA
168.28
Fraction CSP3
0.35
Chiral centers
5.0
Largest ring
6.0
QED
0.33
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
Metabolic Enzyme/Protease
Target
Phosphodiesterase (PDE)
Source data
