SCS-C008089

Purpactin A

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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Source Information

Guignardia sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Botryosphaeriales Family Phyllostictaceae Genus Guignardia Species NA

South China Sea

DOI: 10.1002/mrc.2216 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.5 Da

Threshold ≤ 500

ALogP

4.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H26O7

Molecular Weight:

414.4540 Da

SMILES:

COc1c(C(CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2

InChIKey:

                        NUYFKDBCHFKOBT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3

Calculated Properties

ALogP:

4.822 lipophilicity

TPSA:

91.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3913 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008089

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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