SCS-C003558

scedogiine G

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Source Information

Scedosporium dehoogii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Scedosporium Species Scedosporium dehoogii

Sanya

DOI: 10.1039/c6ra21142a · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

322.5 Da

Threshold ≤ 500

ALogP

5.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H34O3

Molecular Weight:

322.4890 Da

SMILES:

CCC(C)CC(C)CC(C)CC(C)c1oc(=O)c(C)c(O)c1C

InChIKey:

                        JCQGWCBKHCMDOX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H34O3/c1-8-12(2)9-13(3)10-14(4)11-15(5)19-16(6)18(21)17(7)20(22)23-19/h12-15,21H,8-11H2,1-7H3

Calculated Properties

ALogP:

5.554 lipophilicity

TPSA:

50.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003558

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27563

Biological Activity Data

No bioactivity data available for this compound.

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