General
Preferred name
ISOESCIN IA
Synonyms
P&D ID
PD125770
CAS
219944-39-5
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 ]]
Cell lines
2
Organisms
0
Compound Sets
1
MedChem Express Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
9
Properties
(calculated by RDKit )
Molecular Weight
1130.55
Hydrogen Bond Acceptors
23
Hydrogen Bond Donors
13
Rotatable Bonds
14
Ring Count
8
Aromatic Ring Count
0
cLogP
-1.32
TPSA
388.04
Fraction CSP3
0.87
Chiral centers
27.0
Largest ring
6.0
QED
0.04
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
Anti-infection
Metabolic Enzyme/Protease
Target
HIV Protease
Source data
