SCS-C007690

suberitopyridine B

Pathway: Alkaloids

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

353.3 Da

Threshold ≤ 500

ALogP

0.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H19NO8

Molecular Weight:

353.3270 Da

SMILES:

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

InChIKey:

                        VBGFURGBIJUTSX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H19NO8/c1-23-14(20)7-5-12-10(16(22)25-3)8-9(15(21)24-2)11(17-12)4-6-13(18)19/h8H,4-7H2,1-3H3,(H,18,19)

Calculated Properties

ALogP:

0.778 lipophilicity

TPSA:

129.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007690

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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	IC50	H1N1 influenza virus	13.3 μM	10.1002/cbdv.202400939 Chemistry & Biodiversity

Back to Compounds