SCS-C006446

ditalaromylectone A

Pathway: Polyketides

Chemical Structure

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Source Information

Talaromyces mangshanicus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces mangshanicus

South China Sea

DOI: 10.3390/md20020079 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

416.4 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:

C20H20N2O8

Molecular Weight:

416.3860 Da

SMILES:

CC(C)=C1C(=O)N(/C=C/C(=O)O)C(=O)C1C/C(C)=C1/CC(=O)N(/C=C/C(=O)O)C1=O

InChIKey:

                        BHAGKCYRZQAJLN-LSPPSIDMSA-N
                        
                    

InChI:

InChI=1S/C20H20N2O8/c1-10(2)17-13(19(29)22(20(17)30)7-5-16(26)27)8-11(3)12-9-14(23)21(18(12)28)6-4-15(24)25/h4-7,13H,8-9H2,1-3H3,(H,24,25)(H,26,27)/b6-4+,7-5+,12-11-

Calculated Properties

ALogP:

0.970 lipophilicity

TPSA:

149.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006446

NPClassifier Pathway:

Polyketides

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

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
Antifungal	MIC	Candida albicans	200.0 μg/mL	10.3390/md20020079 Marine Drugs

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