SCS-C006080

lecanicillium F

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids Class: Simple diketopiperazine alkaloids

Chemical Structure

Loading 3D structure...

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

Lecanicillium kalimantanense (NA)

Original source name: Lecanicillium kalimantanense | L. kalimantanense SCSIO41702

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Gamszarea Species Gamszarea kalimantanensis

South China Sea

DOI: 10.3390/md21110575 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

340.4 Da

Threshold ≤ 500

ALogP

2.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H20N2O2S

Molecular Weight:

340.4480 Da

SMILES:

CS[C@@]1(Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O

InChIKey:

                        DFGWXQXTHHLVQB-QFBILLFUSA-N
                        
                    

InChI:

InChI=1S/C19H20N2O2S/c1-24-19(13-15-10-6-3-7-11-15)18(23)20-16(17(22)21-19)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,20,23)(H,21,22)/t16-,19+/m0/s1

Calculated Properties

ALogP:

2.146 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2632 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006080

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Simple diketopiperazine alkaloids

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.

Back to Compounds