SCS-C003184

pestalotiopamide E

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

Chemical Structure

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Download: SDF SMILES

Source Information

Pestalotiopsis sp. (coral-associated fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species NA

Hainan Island

DOI: 10.1080/10286020.2011.554829 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

243.3 Da

Threshold ≤ 500

ALogP

0.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H17NO5

Molecular Weight:

243.2590 Da

SMILES:

CC(=O)OCC/C(C)=C/C(=O)NCCC(=O)O

InChIKey:

                        BTSIVTZQXXCWQD-BQYQJAHWSA-N
                        
                    

InChI:

InChI=1S/C11H17NO5/c1-8(4-6-17-9(2)13)7-10(14)12-5-3-11(15)16/h7H,3-6H2,1-2H3,(H,12,14)(H,15,16)/b8-7+

Calculated Properties

ALogP:

0.477 lipophilicity

TPSA:

92.70 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003184

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: CMNPD21012

Biological Activity Data

No bioactivity data available for this compound.

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