SCS-C005665

gymnastatin Z

Pathway: Alkaloids Superclass: Peptide alkaloids Class: Simple amide alkaloids

Chemical Structure

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Source Information

Westerdykella dispersa (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Sporormiaceae Genus Westerdykella Species Westerdykella dispersa

Guangzhou

DOI: 10.1038/s41598-017-12327-1 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

401.6 Da

Threshold ≤ 500

ALogP

5.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H39NO3

Molecular Weight:

401.5910 Da

SMILES:

CCCCCCCCC(C)/C=C(C)/C=C/C(=O)NC(CO)Cc1ccc(O)cc1

InChIKey:

                        WFNJGQLTDMBMCF-KCLOMAENSA-N
                        
                    

InChI:

InChI=1S/C25H39NO3/c1-4-5-6-7-8-9-10-20(2)17-21(3)11-16-25(29)26-23(19-27)18-22-12-14-24(28)15-13-22/h11-17,20,23,27-28H,4-10,18-19H2,1-3H3,(H,26,29)/b16-11+,21-17+

Calculated Properties

ALogP:

5.301 lipophilicity

TPSA:

69.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005665

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Simple amide alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29115

Biological Activity Data

No bioactivity data available for this compound.

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