General
Preferred name
Ectoine
Synonyms
THP(B) ()
L-Ectoine ()
THP(B)L-Ectoine ()
P&D ID
PD087836
CAS
96702-03-3
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
6
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
31
Properties
(calculated by RDKit )
Molecular Weight
142.07
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
2
Rotatable Bonds
1
Ring Count
1
Aromatic Ring Count
0
cLogP
-0.15
TPSA
61.69
Fraction CSP3
0.67
Chiral centers
1.0
Largest ring
6.0
QED
0.53
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
MOA
anti-inflammatory agent
Pathway
Anti-infection
Target
Bacterial
Source data
