SCS-C002254

Pencolide

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

Zhanjiang

Study on the Secondary Metabolites of Two Fungi from the South China Sea.

Drug-likeness (Lipinski Ro5)

Molecular Weight

195.2 Da

Threshold ≤ 500

ALogP

0.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H9NO4

Molecular Weight:

195.1700 Da

SMILES:

C/C=C(/C(=O)O)N1C(=O)C=C(C)C1=O

InChIKey:

                        NFDKQFGUQFNACT-UTCJRWHESA-N
                        
                    

InChI:

InChI=1S/C9H9NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h3-4H,1-2H3,(H,13,14)/b6-3-

Calculated Properties

ALogP:

0.290 lipophilicity

TPSA:

74.68 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002254

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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