SCS-C007678

penisof A

Chemical Structure

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Source Information

Penicillium sp. SCSIO sof101 (soft coral-derived fungus)

Original source name: Penicillium sp. sof101

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium sp. SCSIO SOF101

South China Sea · 2448 m | 2248 m

DOI: 10.1002/cbdv.202402685 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

281.3 Da

Threshold ≤ 500

ALogP

1.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H19NO5

Molecular Weight:

281.3080 Da

SMILES:

COc1ccccc1NC(=O)CC(=O)O[C@H](C)[C@@H](C)O

InChIKey:

                        OSAFEPZKKWLYCO-NXEZZACHSA-N
                        
                    

InChI:

InChI=1S/C14H19NO5/c1-9(16)10(2)20-14(18)8-13(17)15-11-6-4-5-7-12(11)19-3/h4-7,9-10,16H,8H2,1-3H3,(H,15,17)/t9-,10-/m1/s1

Calculated Properties

ALogP:

1.336 lipophilicity

TPSA:

84.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007678

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
Antibacterial	inhibition zone	Staphylococcus aureus ATCC 29213	no inhibition zone was found at 10 μg/filter paper disc	10.1002/cbdv.202402685 Chemistry & Biodiversity
Antitumor	—	HCT116	In the evaluation of its cytotoxic effects on HCT116 and NCM460 cells, it was also inactive at a concentration of 50 μM.	10.1002/cbdv.202402685 Chemistry & Biodiversity

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