SCS-C005300

bagremycin E

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Bagremycins | Shikimic acids and derivatives | Simple phenolic acids

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Streptomyces sp. (bacterium)

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

Zhuhai

DOI: 10.1021/acs.jnatprod.6b01136 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.3 Da

Threshold ≤ 500

ALogP

3.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H12O3

Molecular Weight:

240.2580 Da

SMILES:

C=Cc1ccc(OC(=O)c2ccc(O)cc2)cc1

InChIKey:

                        LFLCXRGSQJKGBK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H12O3/c1-2-11-3-9-14(10-4-11)18-15(17)12-5-7-13(16)8-6-12/h2-10,16H,1H2

Calculated Properties

ALogP:

3.254 lipophilicity

TPSA:

46.53 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-C005300

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Bagremycins Shikimic acids and derivatives Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28483

Biological Activity Data

No bioactivity data available for this compound.

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