SCS-C002165
(+)-Nemoechine C
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole 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
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
152.2 Da
Threshold ≤ 500
ALogP
-0.28
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.1500 Da
SMILES:
O=C1NCC(O)n2cccc21
InChIKey:
KIZCNXCZYKKIRM-UHFFFAOYSA-N
InChI:
InChI=1S/C7H8N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h1-3,6,10H,4H2,(H,8,11)
Calculated Properties
ALogP:
-0.278 lipophilicity
TPSA:
54.26 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002165
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole alkaloids
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 | 10.69 % | — |
| Antitumor | — | HeLa | 1.28 % | — |
| Antitumor | — | HeLa | -6.23 % | — |
| Antitumor | — | HeLa | -6.23 % | — |