General
Preferred name
ESCIN
Synonyms
P&D ID
PD055236
CAS
6805-41-0
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
1
AdooQ Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
8
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
1
aggregator (Aggregator Advisor)
Aggregators
Related compounds
Custom attributes
(extracted from source data)
Source data
