SCS-C002537

communol A

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

Chemical Structure

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Source Information

Penicillium commune (fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium commune

Danzhou

DOI: 10.1002/cjoc.201100640 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.3 Da

Threshold ≤ 500

ALogP

2.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O6

Molecular Weight:

304.2980 Da

SMILES:

CC(=O)c1cc(C)c(O)c(Cc2c(O)cc(C)oc2=O)c1O

InChIKey:

                        YDPQBRNETZDLEY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H16O6/c1-7-4-10(9(3)17)15(20)12(14(7)19)6-11-13(18)5-8(2)22-16(11)21/h4-5,18-20H,6H2,1-3H3

Calculated Properties

ALogP:

2.167 lipophilicity

TPSA:

107.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002537

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: CMNPD22128

Biological Activity Data

No bioactivity data available for this compound.

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