SCS-C004532

arthpyrone G

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

411.5 Da

Threshold ≤ 500

ALogP

3.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H29NO5

Molecular Weight:

411.4980 Da

SMILES:

C[C@@H]1CC[C@H]2[C@H](C(=O)c3c(=O)[nH]cc4c5c(oc34)[C@H](O)[C@H](O)CC5)[C@H](C)C=C[C@@H]2C1

InChIKey:

                        MICREMKKPHNKKJ-WQIVTIEGSA-N
                        
                    

InChI:

InChI=1S/C24H29NO5/c1-11-3-6-14-13(9-11)5-4-12(2)18(14)21(28)19-22-16(10-25-24(19)29)15-7-8-17(26)20(27)23(15)30-22/h4-5,10-14,17-18,20,26-27H,3,6-9H2,1-2H3,(H,25,29)/t11-,12-,13-,14-,17-,18-,20-/m1/s1

Calculated Properties

ALogP:

3.519 lipophilicity

TPSA:

103.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.5833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004532

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: CMNPD30262

Biological Activity Data

No bioactivity data available for this compound.

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