SCS-C002664

pestalotiopyrone L

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Source Information

Pestalotiopsis virgatula (NA)

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

Dongzhaigang

DOI: 10.1016/j.tetlet.2013.04.031 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

314.3 Da

Threshold ≤ 500

ALogP

0.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O7

Molecular Weight:

314.3340 Da

SMILES:

CCCC[C@@](O)(CC(O)C(=O)OC)c1cc(OC)cc(=O)o1

InChIKey:

                        YCIOUIZUKSTXOC-JOPIAHFSSA-N
                        
                    

InChI:

InChI=1S/C15H22O7/c1-4-5-6-15(19,9-11(16)14(18)21-3)12-7-10(20-2)8-13(17)22-12/h7-8,11,16,19H,4-6,9H2,1-3H3/t11?,15-/m1/s1

Calculated Properties

ALogP:

0.950 lipophilicity

TPSA:

106.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002664

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23600

Biological Activity Data

No bioactivity data available for this compound.

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