SCS-C006944
pyrrole-ε-lactam 2b
Pathway: 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
Phakellia fusca
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Phakellia
Species
Phakellia fusca
South China Sea
DOI:
10.1016/j.phytochem.2024.114250
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
180.2 Da
Threshold ≤ 500
ALogP
0.84
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H12N2O2
Molecular Weight:
180.2070 Da
SMILES:
CO[C@H]1CCNC(=O)c2[nH]ccc21
InChIKey:
TYNSUAUKOPSTEO-ZETCQYMHSA-N
InChI:
InChI=1S/C9H12N2O2/c1-13-7-3-5-11-9(12)8-6(7)2-4-10-8/h2,4,7,10H,3,5H2,1H3,(H,11,12)/t7-/m0/s1
Calculated Properties
ALogP:
0.836 lipophilicity
TPSA:
54.12 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4444 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006944
NPClassifier Pathway:
Alkaloids
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 | — | IL-6 | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2024.114250 Phytochemistry |
| Antitumor | — | RAW264.7 cells | compounds 2a, 2b, 4a-7b, 10, 12 and 13, which showed no significant cytotoxicity, were evaluated for their anti-inflammatory activity | 10.1016/j.phytochem.2024.114250 Phytochemistry |