SCS-C002163
(+)-Nemoechine B
Pathway: Alkaloids
Superclass: Proline alkaloids
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
Agelas aff. nemoechinata
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
NA
Xisha Islands
Master's thesis, Ocean University of China / School of Medicine and Pharmacy, Ocean University of China, 2014.
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
-0.33
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C10H14N2O4
Molecular Weight:
N/A
SMILES:
COC(=O)C[C@H](O)CNC(=O)c1ccc[nH]1
InChIKey:
SPQIMXIBLZVJJK-ZETCQYMHSA-N
InChI:
InChI=1S/C10H14N2O4/c1-16-9(14)5-7(13)6-12-10(15)8-3-2-4-11-8/h2-4,7,11,13H,5-6H2,1H3,(H,12,15)/t7-/m0/s1
Calculated Properties
ALogP:
-0.332 lipophilicity
TPSA:
91.42 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002163
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Proline 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 |
|---|---|---|---|---|
| Antitumor | inhibition_percent | HeLa | 5.55 % | — |
| Antitumor | — | HeLa | 6.29 % | — |
| Antitumor | — | HeLa | -13.45 % | — |
| Antitumor | — | HeLa | 3.02 % | — |