SCS-C001564

Anthranilic acid

Pathway: Alkaloids | Amino acids and Peptides Superclass: Anthranilic acid alkaloids | Small peptides Class: Aminoacids | Anthranillic acid derivatives

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Agrococcus sp. SCSIO 52902 (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micrococcales Family Microbacteriaceae Genus Agrococcus Species NA

South China Sea · -2061m

DOI: 10.3390/md20070431 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

137.1 Da

Threshold ≤ 500

ALogP

0.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H7NO2

Molecular Weight:

137.1400 Da

SMILES:

Nc1ccccc1C(=O)O

InChIKey:

                        RWZYAGGXGHYGMB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

Calculated Properties

ALogP:

0.967 lipophilicity

TPSA:

63.32 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-C001564

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Anthranilic acid alkaloids Small peptides

NPClassifier Class:

Aminoacids Anthranillic acid derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	—	A-549; HL-60; HCT-116 cells	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md20070431 Marine Drugs
Antibacterial	—	B. subtilis; B. thuringiensis; S. aureus; E. coli	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md20070431 Marine Drugs

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