SCS-C007685

suberitolactam A

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.

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

199.2 Da

Threshold ≤ 500

ALogP

-0.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H13NO4

Molecular Weight:

199.2060 Da

SMILES:

COC(=O)/C=C1\CCC(=O)N1CCO

InChIKey:

                        DTMSUBZXNPDRML-VOTSOKGWSA-N
                        
                    

InChI:

InChI=1S/C9H13NO4/c1-14-9(13)6-7-2-3-8(12)10(7)4-5-11/h6,11H,2-5H2,1H3/b7-6+

Calculated Properties

ALogP:

-0.342 lipophilicity

TPSA:

66.84 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007685

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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	IC50	H1N1 influenza virus	27.6 μM	10.1002/cbdv.202400939 Chemistry & Biodiversity

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