SCS-C000295

pseuboydone E

Pathway: Alkaloids | Amino acids and Peptides Superclass: Tetramate alkaloids Class: Cyclopiazonic acid-tpye tetramate alkaloids

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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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

331.4 Da

Threshold ≤ 500

ALogP

3.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H17N3O2

Molecular Weight:

331.3750 Da

SMILES:

Cc1cc(=O)n2c(n1)-c1c(cc3cccc4c3c1C(=O)N4C)C2(C)C

InChIKey:

                        HWVSEBJIGPDHQU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H17N3O2/c1-10-8-14(24)23-18(21-10)16-12(20(23,2)3)9-11-6-5-7-13-15(11)17(16)19(25)22(13)4/h5-9H,1-4H3

Calculated Properties

ALogP:

3.059 lipophilicity

TPSA:

55.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000295

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Tetramate alkaloids

NPClassifier Class:

Cyclopiazonic acid-tpye tetramate 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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