SCS-C007208

isotachin A

Chemical Structure

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Source Information

Penicillium tanzanicum ZY-5 (NA)

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

South China Sea

DOI: 10.1016/j.fitote.2021.105119 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.3 Da

Threshold ≤ 500

ALogP

2.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12O2S

Molecular Weight:

208.2820 Da

SMILES:

CS/C=C/C(=O)OCc1ccccc1

InChIKey:

                        JGBBLBKQDYFRIK-BQYQJAHWSA-N
                        
                    

InChI:

InChI=1S/C11H12O2S/c1-14-8-7-11(12)13-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b8-7+

Calculated Properties

ALogP:

2.607 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.1818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007208

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	nitric oxide (NO) production	> 40.0 μM	10.1016/j.fitote.2021.105119 Fitoterapia

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