SCS-C007769

nicotinic acid

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

Chemical Structure

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Source Information

Penicillium steckii (Penicillium)

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

South China Sea · 21.235 N, 110.451 E

DOI: 10.1002/cbdv.202501797 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

123.1 Da

Threshold ≤ 500

ALogP

0.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C6H5NO2

Molecular Weight:

123.1110 Da

SMILES:

O=C(O)c1cccnc1

InChIKey:

                        PVNIIMVLHYAWGP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

Calculated Properties

ALogP:

0.780 lipophilicity

TPSA:

50.19 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-C007769

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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