SCS-C007474

RM18d

Pathway: Shikimates and Phenylpropanoids

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

254.2 Da

Threshold ≤ 500

ALogP

2.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H10O4

Molecular Weight:

254.2410 Da

SMILES:

CC(=O)c1c(O)cc2c3c(cccc13)C=C(C=O)O2

InChIKey:

                        ZIXRCMARHFRPFP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H10O4/c1-8(17)14-11-4-2-3-9-5-10(7-16)19-13(15(9)11)6-12(14)18/h2-7,18H,1H3

Calculated Properties

ALogP:

2.680 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.0667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007474

NPClassifier Pathway:

Shikimates and Phenylpropanoids

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	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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