SCS-C007977

grisechelin H

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinoline 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

223.6 Da

Threshold ≤ 500

ALogP

2.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H6ClNO3

Molecular Weight:

223.6150 Da

SMILES:

O=C(O)c1nc2ccc(Cl)cc2cc1O

InChIKey:

                        UMJMWTNVWLKOER-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H6ClNO3/c11-6-1-2-7-5(3-6)4-8(13)9(12-7)10(14)15/h1-4,13H,(H,14,15)

Calculated Properties

ALogP:

2.292 lipophilicity

TPSA:

70.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007977

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinoline 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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