General
Preferred name
SCOPOLETIN
Synonyms
Chrysatropic acid ()
Gelseminic acid ()
Esculetin 6-methyl ether ()
6-Methylesculetin ()
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid ()
NSC-405647 ()
P&D ID
PD001341
CAS
92-61-5
Tags
natural product
drug candidate
available
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 ]]
Cell lines
6
Organisms
0
Compound Sets
6
Cayman Chemical Bioactives
DrugMAP
MedChem Express Bioactive Compound Library
Novartis Chemogenetic Library (NIBR MoA Box)
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
33
Properties
(calculated by RDKit )
Molecular Weight
192.04
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
1
Rotatable Bonds
1
Ring Count
2
Aromatic Ring Count
2
cLogP
1.51
TPSA
59.67
Fraction CSP3
0.1
Chiral centers
0.0
Largest ring
6.0
QED
0.7
Structural alerts
2
aggregator (Aggregator Advisor)
Aggregators
aggregator (ZINC)
Aggregators
Related compounds
Custom attributes
(extracted from source data)
Pathway
Neuroscience
Apoptosis
Neuronal Signaling
Target
mAChR
Cholinesterase (ChE)
Immunology & Inflammation related
Member status
member
MOA
Inducible Nitric Oxide Synthase (NOS-2) Inhibitors
Nicotinic Receptor Agonists
Acetylcholinesterase Inhibitors
LDL Antioxidants
Source data
