SCS-C007983

grisechelin L

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinazoline alkaloids

Chemical Structure

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Source Information

Streptomyces sp. SCSIO 40020 (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

South China Sea · E 114.0432°, N 22.0194°

DOI: 10.1021/acs.jnatprod.3c01132 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

258.3 Da

Threshold ≤ 500

ALogP

2.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H10N2O2S

Molecular Weight:

258.3020 Da

SMILES:

OCc1csc(-c2nc3ccccc3cc2O)n1

InChIKey:

                        VCTKRRWKGOSVPL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H10N2O2S/c16-6-9-7-18-13(14-9)12-11(17)5-8-3-1-2-4-10(8)15-12/h1-5,7,16-17H,6H2

Calculated Properties

ALogP:

2.556 lipophilicity

TPSA:

66.24 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-C007983

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline 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
Antibacterial	MIC	MRSA	Compounds 2?10 were inactive against Mycobacterium tuberculosis H37Ra, Acinetobacter baumannii ATCC 19606, and methicillin-resistant S. aureus (MRSA) ATCC 43300	10.1021/acs.jnatprod.3c01132 Journal of Natural Products

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