SCS-C007686

suberitolactam B

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.

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

225.3 Da

Threshold ≤ 500

ALogP

1.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H19NO3

Molecular Weight:

225.2880 Da

SMILES:

COC(=O)/C=C1\CCC(=O)N1CCC(C)C

InChIKey:

                        DSKKRSFXMJBLCT-CSKARUKUSA-N
                        
                    

InChI:

InChI=1S/C12H19NO3/c1-9(2)6-7-13-10(4-5-11(13)14)8-12(15)16-3/h8-9H,4-7H2,1-3H3/b10-8+

Calculated Properties

ALogP:

1.712 lipophilicity

TPSA:

46.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007686

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	—	H1N1 influenza virus	Compounds 2–7 exhibited no antiviral activity against H1N1.	10.1002/cbdv.202400939 Chemistry & Biodiversity

Back to Compounds