SCS-C003112

antimycin E

Pathway: Amino acids and Peptides | Polyketides Superclass: Macrolides Class: Antimycins

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

Hainan Island

DOI: 10.1515/znb-2016-0145 · Zeitschrift für Naturforschung B: Journal of Chemical Sciences

Drug-likeness (Lipinski Ro5)

Molecular Weight

492.5 Da

Threshold ≤ 500

ALogP

2.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H32N2O9

Molecular Weight:

492.5250 Da

SMILES:

CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC(C)=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(C)=O

InChIKey:

                        MLIRJJFFROZHRU-JVAAUENESA-N
                        
                    

InChI:

InChI=1S/C24H32N2O9/c1-6-7-9-17-21(35-15(5)28)13(3)34-24(32)19(12(2)33-23(17)31)26-22(30)16-10-8-11-18(20(16)29)25-14(4)27/h8,10-13,17,19,21,29H,6-7,9H2,1-5H3,(H,25,27)(H,26,30)/t12-,13+,17-,19+,21+/m1/s1

Calculated Properties

ALogP:

2.064 lipophilicity

TPSA:

157.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5417 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003112

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Antimycins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28473

Biological Activity Data

No bioactivity data available for this compound.

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