SCS-C007478

RM18

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Streptomyces sp. (bacterium)

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

South China Sea

DOI: 10.1021/acs.jnatprod.2c01169 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

282.3 Da

Threshold ≤ 500

ALogP

3.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O4

Molecular Weight:

282.2950 Da

SMILES:

CC(=O)CC1=Cc2cccc3c(C(C)=O)c(O)cc(c23)O1

InChIKey:

                        KYEOFPQMKKZNAJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O4/c1-9(18)6-12-7-11-4-3-5-13-16(10(2)19)14(20)8-15(21-12)17(11)13/h3-5,7-8,20H,6H2,1-2H3

Calculated Properties

ALogP:

3.460 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1765 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007478

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

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	Acinetobacter baumannii ATCC 19606, Vibrio alginolyticus 13214, Staphylococcus aureus ATCC 29213, Klebsiella pneumoniae ATCC 13883, Micrococcus luteus SCSIO ML01	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.jnatprod.2c01169 Journal of Natural Products

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