SCS-C001542

Altenusinoide A

Chemical Structure

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Source Information

Alternaria sp. SCSIO S02F49 (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

Xuwen

DOI: 10.3390/molecules23112844 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

331.3 Da

Threshold ≤ 500

ALogP

3.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H13NO5S

Molecular Weight:

331.3000 Da

SMILES:

COc1cc(O)c(C(=O)O)c(-c2c(C)cc(O)c3ncsc23)c1

InChIKey:

                        OBZPFFVEZUWXOQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H13NO5S/c1-7-3-11(19)14-15(23-6-17-14)12(7)9-4-8(22-2)5-10(18)13(9)16(20)21/h3-6,18-19H,1-2H3,(H,20,21)

Calculated Properties

ALogP:

3.390 lipophilicity

TPSA:

99.88 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-C001542

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
Antioxidant	—	DPPH free radical	> 1000.0 μM	10.3390/molecules23112844 Molecules
Anti-inflammatory	—	COX-2 enzyme	> 30.0 μM	10.3390/molecules23112844 Molecules

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