SCS-C007692

methyl (E)-4-(2-oxopyrrolidin-4-ylidene) acetate

Pathway: Alkaloids Superclass: Lysine alkaloids Class: Piperidine alkaloids

Chemical Structure

Structure of methyl (E)-4-(2-oxopyrrolidin-4-ylidene) acetate

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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.

Download: SDF SMILES

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

155.2 Da

Threshold ≤ 500

ALogP

-0.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H9NO3

Molecular Weight:

155.1530 Da

SMILES:

COC(=O)/C=C1\CCC(=O)N1

InChIKey:

                        RHHTYVUIIXBMPB-SNAWJCMRSA-N
                        
                    

InChI:

InChI=1S/C7H9NO3/c1-11-7(10)4-5-2-3-6(9)8-5/h4H,2-3H2,1H3,(H,8,9)/b5-4+

Calculated Properties

ALogP:

-0.047 lipophilicity

TPSA:

55.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007692

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Lysine alkaloids

NPClassifier Class:

Piperidine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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

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