SCS-C001521

Alternapyrone

Pathway: Polyketides Superclass: Linear polyketides Class: Open-chain polyketides

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Arthrinium arundinis ZSDS1-F5 (NA)

Original source name: Arthrinium arundinis ZSDS1-F5; Phakellia fusca Thiele

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Apiospora Species Apiospora arundinis

Xisha Islands

DOI: 10.1021/acs.jnatprod.4c00393 · Journal of Natural Products

Phakellia fusca (NA)

Original source name: Arthrinium arundinis ZSDS1-F5; Phakellia fusca Thiele

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Axinellidae Genus Phakellia Species Phakellia fusca

Xisha Islands

DOI: 10.1021/acs.jnatprod.4c00393 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

428.6 Da

Threshold ≤ 500

ALogP

8.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O3

Molecular Weight:

428.6000 Da

SMILES:

CCC(C)/C=C(\C)CCCC(C)/C=C(C)/C=C(\C)CC(C)c1oc(=O)c(C)c(O)c1C

InChIKey:

                        ZPFTUJZLXSKBKE-NZDFSFLRSA-N
                        
                    

InChI:

InChI=1S/C28H44O3/c1-10-18(2)14-19(3)12-11-13-20(4)15-21(5)16-22(6)17-23(7)27-24(8)26(29)25(9)28(30)31-27/h14-16,18,20,23,29H,10-13,17H2,1-9H3/b19-14+,21-15+,22-16+

Calculated Properties

ALogP:

8.147 lipophilicity

TPSA:

50.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6071 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001521

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Open-chain polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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