SCS-C007134

stapyrone G

Chemical Structure

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Source Information

Stagonospora sp. SYSU-MS7888 (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Massarinaceae Genus Stagonospora Species Stagonospora sp.

South China Sea

DOI: 10.1016/j.bioorg.2023.106542 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

212.2 Da

Threshold ≤ 500

ALogP

1.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O4

Molecular Weight:

212.2450 Da

SMILES:

COC(=O)CCC1=C(C)C(=O)[C@@H](C)CO1

InChIKey:

                        OHMGZDVFGNNXMK-ZETCQYMHSA-N
                        
                    

InChI:

InChI=1S/C11H16O4/c1-7-6-15-9(8(2)11(7)13)4-5-10(12)14-3/h7H,4-6H2,1-3H3/t7-/m0/s1

Calculated Properties

ALogP:

1.449 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007134

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
Anti-inflammatory	IC50	NO production	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.bioorg.2023.106542 Bioorganic Chemistry
Antitumor	—	RAW264.7 cells	compounds 2,7, and 9 exhibited weak or no cytotoxicity (growth inhibition rate less than 50%)	10.1016/j.bioorg.2023.106542 Bioorganic Chemistry

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