SCS-C002928

pestalotiopsone A

Pathway: Polyketides Superclass: Chromanes Class: Chromones

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

Hainan Island

DOI: 10.1021/np800748u · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.4 Da

Threshold ≤ 500

ALogP

3.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O5

Molecular Weight:

332.3960 Da

SMILES:

CCCCCCCc1cc(=O)c2c(CC(=O)OC)cc(O)cc2o1

InChIKey:

                        PKXMVCSDLAZFFO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H24O5/c1-3-4-5-6-7-8-15-12-16(21)19-13(10-18(22)23-2)9-14(20)11-17(19)24-15/h9,11-12,20H,3-8,10H2,1-2H3

Calculated Properties

ALogP:

3.727 lipophilicity

TPSA:

76.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4737 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002928

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18826

Biological Activity Data

No bioactivity data available for this compound.

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