SCS-C002183

1-H-pyridone

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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Source Information

Agelas aff. nemoechinata (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species NA

Xisha Islands

Master's thesis, Ocean University of China / School of Medicine and Pharmacy, Ocean University of China, 2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

95.1 Da

Threshold ≤ 500

ALogP

0.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C5H5NO

Molecular Weight:

95.1010 Da

SMILES:

O=c1cccc[nH]1

InChIKey:

                        UBQKCCHYAOITMY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

Calculated Properties

ALogP:

0.375 lipophilicity

TPSA:

32.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002183

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine alkaloids

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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