SCS-C002500

communol D

Pathway: Polyketides

Chemical Structure

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Source Information

Penicillium commune 518 (fungus)

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

South China Sea

The 9th National Symposium on Natural Organic Chemistry.

Drug-likeness (Lipinski Ro5)

Molecular Weight

242.3 Da

Threshold ≤ 500

ALogP

2.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O4S

Molecular Weight:

242.2960 Da

SMILES:

COSCc1c(O)c(C)cc(C(C)=O)c1O

InChIKey:

                        DZQVCMBOLKKYCS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H14O4S/c1-6-4-8(7(2)12)11(14)9(10(6)13)5-16-15-3/h4,13-14H,5H2,1-3H3

Calculated Properties

ALogP:

2.403 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002500

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

Biological Activity Data

No bioactivity data available for this compound.

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