SCS-C002834
callyspongine
Pathway: Alkaloids
Superclass: Lysine 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
Callyspongia sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Callyspongiidae
Genus
Callyspongia
Species
NA
Hainan Island
DOI:
10.3390/molecules15020871
· Molecules
Callyspongia sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Callyspongiidae
Genus
Callyspongia
Species
NA
South China Sea
DOI:
10.3390/molecules15020871
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
214.3 Da
Threshold ≤ 500
ALogP
-0.21
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:
C9H14N2O2S
Molecular Weight:
214.2900 Da
SMILES:
C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]1S
InChIKey:
YNEIQVIBXPNBIY-VQVTYTSYSA-N
InChI:
InChI=1S/C9H14N2O2S/c1-5-7(14)9(13)11-4-2-3-6(11)8(12)10-5/h5-7,14H,2-4H2,1H3,(H,10,12)/t5-,6+,7+/m1/s1
Calculated Properties
ALogP:
-0.206 lipophilicity
TPSA:
49.41 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7778 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002834
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Lysine 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 ratio | HepG2, A549, HeLa cell lines | < 10.0 % | 10.3390/molecules15020871 Molecules |