General
Preferred name
ACONITINE
Synonyms
P&D ID
PD047426
CAS
302-27-2
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()] ]]
Description
(extracted from source data)
DESCRIPTION
This compound is also represented on ChEMBL by the entry CHEMBL2103747 which has slightly diffferent stereochemistry than the structure shown here.
(GtoPdb)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
15
Molecular Weight
645.31
Hydrogen Bond Acceptors
12
Hydrogen Bond Donors
3
Rotatable Bonds
9
Ring Count
7
Aromatic Ring Count
1
cLogP
0.65
TPSA
153.45
Fraction CSP3
0.76
Chiral centers
15.0
Largest ring
6.0
QED
0.32
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
