SCS-C004745

arthpyrone K

Pathway: Polyketides

Chemical Structure

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Source Information

Arthrinium sp. (sponge-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Arthrinium Species NA

South China Sea

DOI: 10.3390/md16050174 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

445.5 Da

Threshold ≤ 500

ALogP

1.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H31NO7

Molecular Weight:

445.5120 Da

SMILES:

C[C@@H]1C=C[C@@H]2[C@@H](O)[C@H](C)CC[C@H]2[C@@H]1C(=O)c1c(O)c([C@@]2(O)CC[C@@H](O)[C@H]3O[C@H]32)c[nH]c1=O

InChIKey:

                        UPBGFFSUJLZEHG-IDAYJQGRSA-N
                        
                    

InChI:

InChI=1S/C24H31NO7/c1-10-3-6-13-12(5-4-11(2)18(13)27)16(10)20(29)17-19(28)14(9-25-23(17)30)24(31)8-7-15(26)21-22(24)32-21/h3,6,9-13,15-16,18,21-22,26-27,31H,4-5,7-8H2,1-2H3,(H2,25,28,30)/t10-,11-,12-,13+,15-,16-,18+,21-,22-,24+/m1/s1

Calculated Properties

ALogP:

1.218 lipophilicity

TPSA:

143.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004745

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 CMNPD: CMNPD30266

Biological Activity Data

No bioactivity data available for this compound.

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