SCS-C000874

penzonemycin B

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

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

Pearl River Estuary · 28 m · E 114.0432°, N 22.0194°

DOI: 10.3390/md20070449 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

307.3 Da

Threshold ≤ 500

ALogP

1.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H17N3O5

Molecular Weight:

307.3000 Da

SMILES:

CCC(=O)Nc1c(C(=O)O)ccc(N/N=C(\C)C(C)=O)c1O

InChIKey:

                        NSHLCAKHTSKCQI-FRKPEAEDSA-N
                        
                    

InChI:

InChI=1S/C14H17N3O5/c1-4-11(19)15-12-9(14(21)22)5-6-10(13(12)20)17-16-7(2)8(3)18/h5-6,17,20H,4H2,1-3H3,(H,15,19)(H,21,22)/b16-7+

Calculated Properties

ALogP:

1.816 lipophilicity

TPSA:

128.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000874

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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