SCS-C002988

pestalotiopsone B

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

Loading 3D structure...

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

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: 10.1021/np800748u · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.4 Da

Threshold ≤ 500

ALogP

4.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26O5

Molecular Weight:

346.4230 Da

SMILES:

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

InChIKey:

                        PTBADJJYGVHTHW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H26O5/c1-3-5-6-7-8-9-16-13-17(22)20-14(11-19(23)24-4-2)10-15(21)12-18(20)25-16/h10,12-13,21H,3-9,11H2,1-2H3

Calculated Properties

ALogP:

4.117 lipophilicity

TPSA:

76.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002988

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: CMNPD18827

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds