SCS-C002800

antimycin F

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

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Streptomyces sp. (bacterium)

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

Hainan Island

DOI: 10.1038/srep42180 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

520.6 Da

Threshold ≤ 500

ALogP

2.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H36N2O9

Molecular Weight:

520.5790 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(=O)C(C)C

InChIKey:

                        YRCFCTPRVVYGDC-MGYRQHPQSA-N
                        
                    

InChI:

InChI=1S/C26H36N2O9/c1-7-8-10-18-22(37-24(32)13(2)3)15(5)36-26(34)20(14(4)35-25(18)33)28-23(31)17-11-9-12-19(21(17)30)27-16(6)29/h9,11-15,18,20,22,30H,7-8,10H2,1-6H3,(H,27,29)(H,28,31)/t14-,15+,18-,20+,22+/m1/s1

Calculated Properties

ALogP:

2.700 lipophilicity

TPSA:

157.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5769 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002800

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: CMNPD28474

Biological Activity Data

No bioactivity data available for this compound.

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