SCS-C007689

suberitopyridine 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

367.4 Da

Threshold ≤ 500

ALogP

0.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H21NO8

Molecular Weight:

367.3540 Da

SMILES:

COC(=O)CCc1nc(CCC(=O)OC)c(C(=O)OC)cc1C(=O)OC

InChIKey:

                        QDMBNDSKRLSOQM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H21NO8/c1-23-14(19)7-5-12-10(16(21)25-3)9-11(17(22)26-4)13(18-12)6-8-15(20)24-2/h9H,5-8H2,1-4H3

Calculated Properties

ALogP:

0.866 lipophilicity

TPSA:

118.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4706 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007689

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

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