SCS-C001965

1-acetyl-β-carboline

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Carboline alkaloids

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

Kosakonia pseudosacchari SCSIO 43801 (Kosakonia)

Original source name: Kosakonia pseudosacchari SCSIO43801

Kingdom Pseudomonadati Phylum Pseudomonadota Class Gammaproteobacteria Order Enterobacterales Family Enterobacteriaceae Genus Kosakonia Species Kosakonia pseudosacchari

South China Sea

DOI: 10.27806/d.cnki.gglyx.2025.000269 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

210.0 Da

Threshold ≤ 500

ALogP

2.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H10N2O

Molecular Weight:

210.0000 Da

SMILES:

CC(=O)c1nccc2c1[nH]c1ccccc12

InChIKey:

                        NXZSUJKPVSDFNF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3

Calculated Properties

ALogP:

2.919 lipophilicity

TPSA:

45.75 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0769 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001965

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Carboline alkaloids

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
Enzyme inhibition	inhibition_percent	acetylcholinesterase (AChE)	21.35 %	10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation

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