SCS-C000251

pseuboydone D

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

Chemical Structure

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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

460.1 Da

Threshold ≤ 500

ALogP

1.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H24N2O5S2

Molecular Weight:

460.1127 Da

SMILES:

CS[C@@]12CC3=CC=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@]1(SC)CC3=CC=C[C@H](O)[C@H]3N1C2=O

InChIKey:

                        FPGPKYXTPXMJHN-NEEVBFIGSA-N
                        
                    

InChI:

InChI=1S/C22H24N2O5S2/c1-12(25)29-16-9-5-7-14-11-22(31-3)19(27)23-17-13(6-4-8-15(17)26)10-21(23,30-2)20(28)24(22)18(14)16/h4-9,15-18,26H,10-11H2,1-3H3/t15-,16-,17-,18-,21+,22+/m0/s1

Calculated Properties

ALogP:

1.605 lipophilicity

TPSA:

87.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000251

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Thiodiketopiperazine 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.

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