SCS-C002923

antimycin H

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.

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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: 10.1038/srep42180 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

562.7 Da

Threshold ≤ 500

ALogP

3.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H42N2O9

Molecular Weight:

562.6600 Da

SMILES:

CCCCCC[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@@H](C)CC

InChIKey:

                        RETAFNHYQIQWET-UYAXNOEPSA-N
                        
                    

InChI:

InChI=1S/C29H42N2O9/c1-7-9-10-11-13-21-25(40-27(35)16(3)8-2)18(5)39-29(37)23(17(4)38-28(21)36)31-26(34)20-14-12-15-22(24(20)33)30-19(6)32/h12,14-18,21,23,25,33H,7-11,13H2,1-6H3,(H,30,32)(H,31,34)/t16-,17+,18-,21+,23-,25-/m0/s1

Calculated Properties

ALogP:

3.870 lipophilicity

TPSA:

157.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6207 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002923

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: CMNPD28476

Biological Activity Data

No bioactivity data available for this compound.

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