SCS-C006691
montagnulan B
Pathway: Amino acids and Peptides | Polyketides
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Montagnula sp. GXIMD 02514
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Didymosphaeriaceae
Genus
Montagnula
Species
Montagnula sp.
South China Sea
DOI:
10.3390/md23110416
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
293.4 Da
Threshold ≤ 500
ALogP
1.96
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H23NO4
Molecular Weight:
293.3630 Da
SMILES:
CC[C@@]1([C@@H]2CC(=O)O[C@@H](C)C2)C(=O)N/C(=C\C(C)C)C1=O
InChIKey:
UZACCPQTBACIDI-LVPPJUBTSA-N
InChI:
InChI=1S/C16H23NO4/c1-5-16(11-7-10(4)21-13(18)8-11)14(19)12(6-9(2)3)17-15(16)20/h6,9-11H,5,7-8H2,1-4H3,(H,17,20)/b12-6-/t10-,11-,16-/m0/s1
Calculated Properties
ALogP:
1.963 lipophilicity
TPSA:
72.47 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006691
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
N/A
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition | NF-κB | Compound 1 exhibited inhibition on LPS-induced NF-κB luciferase, while 2 and 3 were inactive. | 10.3390/md23110416 Marine Drugs |