SCS-C007355
Gallaecimonamide C
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Lysine alkaloids | Peptide alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Gallaecimonas mangrovi
(NA)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Gammaproteobacteria
Order
Enterobacterales
Family
Gallaecimonadaceae
Genus
Gallaecimonas
Species
Gallaecimonas mangrovi
Offshore Hainan Island
· 110°34′E, 19°58′N
DOI:
10.1002/cbdv.202000221
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
274.3 Da
Threshold ≤ 500
ALogP
0.69
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H18N2O3
Molecular Weight:
274.3200 Da
SMILES:
CO[C@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey:
PWEMJNGWJXCWDN-WFASDCNBSA-N
InChI:
InChI=1S/C15H18N2O3/c1-20-15-8-5-9-17(15)13(18)12(16-14(15)19)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,16,19)/t12-,15-/m0/s1
Calculated Properties
ALogP:
0.693 lipophilicity
TPSA:
58.64 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
3
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007355
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Lysine alkaloids
Peptide alkaloids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antibacterial | MIC | Vibrio harveyi | > 300.0 μM | 10.1002/cbdv.202000221 Chemistry & Biodiversity |
| Antibacterial | MIC | Vibrio parahaemolyticus | > 300.0 μM | 10.1002/cbdv.202000221 Chemistry & Biodiversity |
| Antiparasitic | EC50 | Plasmodium falciparum W2 | > 100.0 μg/mL | 10.1002/cbdv.202000221 Chemistry & Biodiversity |