SCS-C006193

Pinselin

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

South China Sea

DOI: 10.3390/md17070398 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

300.3 Da

Threshold ≤ 500

ALogP

2.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O6

Molecular Weight:

300.2660 Da

SMILES:

COC(=O)c1c(O)ccc2oc3cc(C)cc(O)c3c(=O)c12

InChIKey:

                        TWQNCGDOHUNFFU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H12O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,17-18H,1-2H3

Calculated Properties

ALogP:

2.452 lipophilicity

TPSA:

96.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006193

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

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
Antibacterial	inhibition zone diameter	Staphylococcus aureus	9.0 mm	10.3390/md17070398 Marine Drugs
Antibacterial	MIC	Staphylococcus aureus	57.0 μg/mL	10.3390/md17070398 Marine Drugs
Antitumor	inhibitory activity	MGC803, MDA-MB-231, C4-2B, 143B, A549	< 5.0 μM	10.3390/md17070398 Marine Drugs

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