SCS-C007691
methyl (E)-4-(N-methyl-2-oxopyrrolidin-4-ylidene) acetate
Pathway: 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
Pseudospongosorites suberitoides
(NA)
Original source name: Pseudospongosorites suberitoides (abbreviated as P. suberitoides in text)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Suberitidae
Genus
Pseudospongosorites
Species
Pseudospongosorites suberitoides
South China Sea
· 20 m
DOI:
10.1002/cbdv.202400939
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
169.2 Da
Threshold ≤ 500
ALogP
0.30
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H11NO3
Molecular Weight:
169.1800 Da
SMILES:
COC(=O)/C=C1\CCC(=O)N1C
InChIKey:
PPOSVTWLXBNYOU-AATRIKPKSA-N
InChI:
InChI=1S/C8H11NO3/c1-9-6(3-4-7(9)10)5-8(11)12-2/h5H,3-4H2,1-2H3/b6-5+
Calculated Properties
ALogP:
0.295 lipophilicity
TPSA:
46.61 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007691
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 |
|---|---|---|---|---|
| Antiviral | — | H1N1 influenza virus | Compounds 2–7 exhibited no antiviral activity against H1N1. | 10.1002/cbdv.202400939 Chemistry & Biodiversity |