SCS-C005640

pestalol E

Pathway: Polyketides

Chemical Structure

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Source Information

Pestalotiopsis sp. (coral-associated fungus)

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

Nansha, Guangdong

DOI: 10.1038/ja.2014.24 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

300.3 Da

Threshold ≤ 500

ALogP

2.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O6S

Molecular Weight:

300.3320 Da

SMILES:

CCC(C/C=C/c1cccc(O)c1C=O)OS(=O)(=O)O

InChIKey:

                        QATRUJSEJSOFDH-HWKANZROSA-N
                        
                    

InChI:

InChI=1S/C13H16O6S/c1-2-11(19-20(16,17)18)7-3-5-10-6-4-8-13(15)12(10)9-14/h3-6,8-9,11,15H,2,7H2,1H3,(H,16,17,18)/b5-3+

Calculated Properties

ALogP:

2.206 lipophilicity

TPSA:

100.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005640

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24926

Biological Activity Data

No bioactivity data available for this compound.

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