SCS-C002536

communol E

Pathway: Polyketides

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

236.3 Da

Threshold ≤ 500

ALogP

2.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O4

Molecular Weight:

236.2670 Da

SMILES:

CC(=O)CCc1c(O)c(C)cc(C(C)=O)c1O

InChIKey:

                        VKHFYPARYKTCPO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H16O4/c1-7-6-11(9(3)15)13(17)10(12(7)16)5-4-8(2)14/h6,16-17H,4-5H2,1-3H3

Calculated Properties

ALogP:

2.130 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002536

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22132

Biological Activity Data

No bioactivity data available for this compound.

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