CASTANOSPERMINE
ID: CHEMBL311226
Name: CASTANOSPERMINE
Max Phase:
Unknown
Learn more
Molecular Formula: C8H15NO4
Molecular Weight: 189.21
Molecule Type: Small molecule
Synonyms and Trade Names:
CASTANOSPERMINE
NSC-625381
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL311226
Compounds similar to CHEMBL311226
Compounds with at least 85% similarity.
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Bioactivity Summary
Total
117
GI50
Potency
Activity
Inhibition
IC50
Ki
Cytotoxicity
IC90
Delta Tm
EC50
Kd
Target Summary
Total
79
N/A
Enzyme
Epigenetic regulator
Unclassified protein
Membrane receptor
Histogram Settings
|
Total
18
Journal:
J Med Chem
Bioorg Med Chem
N/A
J Nat Prod
Bioorg Med Chem Lett
Proc Natl Acad Sci U S A
Nat Chem Biol
The table below displays ChEMBL targets which are predicted to interact with CASTANOSPERMINE (CHEMBL311226). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CASTANOSPERMINE (CHEMBL311226) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
189.21
Molecular Weight (Monoisotopic):
189.1001
AlogP:
-2.48
#Rotatable Bonds:
0
Polar Surface Area:
84.16
Molecular Species:
BASE
HBA:
5
HBD:
4
#RO5 Violations:
0
HBA (Lipinski):
5
HBD (Lipinski):
4
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
12.89
CX Basic pKa:
8.96
CX LogP:
-2.55
CX LogD:
-4.12
Aromatic Rings:
0
Heavy Atoms:
13
QED Weighted:
0.34
Np Likeness Score:
1.84
UniChem Connectivity Layer Cross References for
CHEMBL311226
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL311226 | ||||
| CHEMBL464490 | ||||
| CHEMBL421040 | ||||
| CHEMBL1438313 | ||||
| CHEMBL1980354 |
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