SCS-C005205

streptoarylpyrazole A

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids

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

Shanwei

DOI: 10.1055/s-0043-111897 · Planta Medica

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.3 Da

Threshold ≤ 500

ALogP

0.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16N2O5

Molecular Weight:

316.3130 Da

SMILES:

COC(=O)/C=C/c1ccc(-n2cc[n+]([O-])c(C)c2=O)c(OC)c1

InChIKey:

                        MNEQWQKADFEZFH-FNORWQNLSA-N
                        
                    

InChI:

InChI=1S/C16H16N2O5/c1-11-16(20)17(8-9-18(11)21)13-6-4-12(10-14(13)22-2)5-7-15(19)23-3/h4-10H,1-3H3/b7-5+

Calculated Properties

ALogP:

0.974 lipophilicity

TPSA:

84.47 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005205

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28541

Biological Activity Data

No bioactivity data available for this compound.

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