SCS-C004600

axinelline A

Chemical Structure

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Source Information

Streptomyces axinellae (NA)

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

South China Sea

DOI: 10.1080/14786419.2014.891204 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

269.3 Da

Threshold ≤ 500

ALogP

-0.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H15NO6

Molecular Weight:

269.2530 Da

SMILES:

CCOC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O

InChIKey:

                        ZNAULGVROLOSBS-QMMMGPOBSA-N
                        
                    

InChI:

InChI=1S/C12H15NO6/c1-2-19-12(18)8(6-14)13-11(17)7-4-3-5-9(15)10(7)16/h3-5,8,14-16H,2,6H2,1H3,(H,13,17)/t8-/m0/s1

Calculated Properties

ALogP:

-0.248 lipophilicity

TPSA:

116.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004600

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24437

Biological Activity Data

No bioactivity data available for this compound.

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