SCS-C005622

antimycin A20

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

Chemical Structure

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Source Information

Streptomyces antibioticus (NA)

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

Guangdong coast

DOI: 10.1038/ja.2011.65 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

506.6 Da

Threshold ≤ 500

ALogP

2.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H34N2O9

Molecular Weight:

506.5520 Da

SMILES:

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

InChIKey:

                        JFLKVAOGXZTMRU-MGYRQHPQSA-N
                        
                    

InChI:

InChI=1S/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/t14-,15+,18-,20+,22+/m1/s1

Calculated Properties

ALogP:

2.454 lipophilicity

TPSA:

157.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005622

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: CMNPD20727

Biological Activity Data

No bioactivity data available for this compound.

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