SCS-C005307

bagremycin D

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

287.3 Da

Threshold ≤ 500

ALogP

3.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H13NO3S

Molecular Weight:

287.3400 Da

SMILES:

C=Cc1ccc(OC(=O)c2ccc(O)c(N)c2S)cc1

InChIKey:

                        DWMASEQCJAVBIA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H13NO3S/c1-2-9-3-5-10(6-4-9)19-15(18)11-7-8-12(17)13(16)14(11)20/h2-8,17,20H,1,16H2

Calculated Properties

ALogP:

3.125 lipophilicity

TPSA:

72.55 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-C005307

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: CMNPD28482

Biological Activity Data

No bioactivity data available for this compound.

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