Virginiamycin S1 (CED0024589)

Record Information

Version

1.0

Creation Date

2016-05-22 06:00:10 UTC

Update Date

2026-05-14 18:10:34 UTC

Accession Number

CHEM019306

Identification

Common Name

Virginiamycin S1

Class

Small Molecule

Description

Virginiamycin S1 is an organic compound with the formula C43H49N7O10. Virginiamycin S1 belongs to the depsipeptides, a subclass of peptidomimetics within the organic compounds. With an average molecular weight of 823.90 g/mol, Virginiamycin S1 is a heavy molecule. It is found in healthcare, pharmaceuticals, and veterinary products as an antibiotic, with recorded exposure routes via inhalation and oral administration. Regarding its biological activity, the compound has one recorded protein target, the large ribosomal subunit protein eL37 (RPL37).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dihydrovirginiamycin S1	MeSH
Staphylomycin S1	MeSH
Virginiamycin factor S1	MeSH
Virginiamycin S1	MeSH

Chemical Formula

C₄₃H₄₉N₇O₁₀

Average Molecular Mass

823.904 g/mol

Monoisotopic Mass

823.354 g/mol

CAS Registry Number

23152-29-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@@]([H])(CC)N=C(O)[C@@]([H])(N=C(O)C1=C(O)C=CC=N1)C([H])(C)OC(=O)[C@@]([H])(N=C(O)C1([H])CC(=O)CCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N(C)C2=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25?,29-,30+,31?,32+,34+,35+/m1/s1

InChI Key

FEPMHVLSLDOMQC-ZVGMWUGDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridinecarboxamide
2-heteroaryl carboxamide
Hydroxypyridine
Piperidinone
Benzenoid
Pyridine
Monocyclic benzene moiety
Piperidine
Vinylogous acid
Tertiary carboxylic acid amide
Pyrrolidine
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Lactone
Cyclic ketone
Secondary carboxylic acid amide
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-2190015370-86c12deeb2532eb0aa94	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kh9-5960111410-da3381d18612da52da6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-8960110000-348d0c9d902541b6cb6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fr-3793054000-e5304bbc86554a38ac1f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6x-9882044810-076a4a1ece20b3afd3a9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002v-1940111000-5551ef50b59dbfa96093	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
535.0	Log mg/kg	[300:950]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aureobasidin-resistance protein	Q9Y745	Neosartorya fumigata (Aspergillus fumigatus)	Predicted (SEA)	9.49761
Click to view 3D structure	Melanocortin receptor 4	P56450	Mus musculus	Predicted (SEA)	294.426
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	2462.14
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	1006.59
Click to view 3D structure	Melanocortin receptor 3	P33033	Mus musculus	Predicted (SEA)	309.996
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	3305.56
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	2872.95
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	2536.48
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	3651.6
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	4504.36
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	2313.52
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	3081.35
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	2312.2
Click to view 3D structure	Inducible T-cell costimulator	Q9Y6W8	Humans	Predicted (SEA)	84.7
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	3357.17
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	872.378
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	4604.24
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	4991.61
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	626.141
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	4797.69
Click to view 3D structure	Growth factor receptor-bound protein 2	Q60631	Mus musculus	Predicted (SEA)	10.2761
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	6800.6
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	4898.2
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	2069.31
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	5966.91