SCS-C000250

pseuboydone C

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

Back to List

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

Pseudallescheria boydii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Pseudallescheria Species Pseudallescheria boydii

South China Sea

DOI: 10.1039/c6ra06661e · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

356.4 Da

Threshold ≤ 500

ALogP

1.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H20N2O3S

Molecular Weight:

356.4000 Da

SMILES:

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

InChIKey:

                        VSCFRLWLHRBDTH-RTBURBONSA-N
                        
                    

InChI:

InChI=1S/C19H20N2O3S/c1-25-19(13-15-10-6-3-7-11-15)17(23)20-18(24,16(22)21-19)12-14-8-4-2-5-9-14/h2-11,24H,12-13H2,1H3,(H,20,23)(H,21,22)/t18-,19-/m1/s1

Calculated Properties

ALogP:

1.466 lipophilicity

TPSA:

78.43 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-C000250

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Other indole diketopiperazine alkaloids 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