SCS-C005555

leptothiazinone A

Pathway: Alkaloids

Chemical Structure

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Source Information

Pseudopithomyces chartarum (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Didymosphaeriaceae Genus Pseudopithomyces Species Pseudopithomyces chartarum

South China Sea

DOI: 10.1016/j.phytol.2018.06.016 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

225.3 Da

Threshold ≤ 500

ALogP

0.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H11NO3S

Molecular Weight:

225.2690 Da

SMILES:

O=C1CSc2cc(CCO)cc(O)c2N1

InChIKey:

                        IWEKZEVSQBHYNG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H11NO3S/c12-2-1-6-3-7(13)10-8(4-6)15-5-9(14)11-10/h3-4,12-13H,1-2,5H2,(H,11,14)

Calculated Properties

ALogP:

0.971 lipophilicity

TPSA:

69.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005555

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30608

Biological Activity Data

No bioactivity data available for this compound.

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