SCS-C002782

penicipyran C

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Pestalotiopsis coffeae (NA)

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

Xinglong

DOI: 10.1039/c8np00092a · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.2 Da

Threshold ≤ 500

ALogP

1.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H8O6

Molecular Weight:

236.1800 Da

SMILES:

Cc1c(O)cc2cc(C(=O)O)oc(=O)c2c1O

InChIKey:

                        GDAOICVCVUWKAS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H8O6/c1-4-6(12)2-5-3-7(10(14)15)17-11(16)8(5)9(4)13/h2-3,12-13H,1H3,(H,14,15)

Calculated Properties

ALogP:

1.211 lipophilicity

TPSA:

107.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002782

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28916

Biological Activity Data

No bioactivity data available for this compound.

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