SCS-C007978

grisechelin I

Pathway: 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

356.4 Da

Threshold ≤ 500

ALogP

2.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12N4O2S2

Molecular Weight:

356.4320 Da

SMILES:

NC(=O)[C@@H]1CSC(c2csc(-c3nc4ccccc4cc3O)n2)=N1

InChIKey:

                        NKKFUAQFDQFFRY-JTQLQIEISA-N
                        
                    

InChI:

InChI=1S/C16H12N4O2S2/c17-14(22)10-6-23-15(19-10)11-7-24-16(20-11)13-12(21)5-8-3-1-2-4-9(8)18-13/h1-5,7,10,21H,6H2,(H2,17,22)/t10-/m0/s1

Calculated Properties

ALogP:

2.411 lipophilicity

TPSA:

101.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007978

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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