Asteromycin (CED0018680)

Record Information

Version

1.0

Creation Date

2026-03-31 21:13:26 UTC

Update Date

2026-05-20 19:29:46 UTC

Accession Number

CHEM057978

Identification

Common Name

Asteromycin

Class

Small Molecule

Description

Asteromycin is a chemical compound with the molecular formula C16H25N7O8. It is found in or released from healthcare, pharmaceuticals, and veterinary products, specifically antibiotics. Recorded exposure routes for this compound include inhalation and oral ingestion.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aspiculamycin	MeSH
Asteromycin	MeSH

Chemical Formula

C₁₆H₂₅N₇O₈

Average Molecular Mass

Not Available

Monoisotopic Mass

443.176 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S,3S,4S,5R,6R)-3-[(1,3-dihydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene)amino]-4,5-dihydroxy-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxane-2-carboximidic acid

Traditional Name

(2S,3S,4S,5R,6R)-3-[(1,3-dihydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene)amino]-4,5-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)oxane-2-carboximidic acid

SMILES

Not Available

InChI Identifier

InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6?,9-,10-,11+,12-,15+/m0/s1

InChI Key

AMZJFEONUVTD-JSIPAXRHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid glycopeptides

Alternative Parents

Substituents

Hybrid glycopeptide
Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Serine or derivatives
Alpha-amino acid amide
N-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrimidone
Aminopyrimidine
Imidolactam
Pyrimidine
Pyran
Oxane
Hydropyrimidine
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-8.3	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	12.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	250.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.67 m³·mol⁻¹	ChemAxon
Polarizability	42.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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
3719.0	Log mg/kg	[2100:6600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
596	Acaricides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	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	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	1611.95
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	694.182
Click to view 3D structure	Adenosine receptor A3	P28647	Rattus norvegicus	Predicted (SEA)	217.589
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	821.854
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	1604.47
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	1451.58
Click to view 3D structure	Tyrosine--tRNA ligase	P0AGJ9	Escherichia coli (strain K12)	Predicted (SEA)	31.7625
Click to view 3D structure	Adenosine receptor A2b	P29275	Humans	Predicted (SEA)	1108.34
Click to view 3D structure	Adenosine receptor A1	P28190	Bos taurus	Predicted (SEA)	349.076
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	4421.68
Click to view 3D structure	Adenosine kinase	P9WID4	Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)	Predicted (SEA)	42.0386
Click to view 3D structure	Adenosine receptor A3	Q61618	Mus musculus	Predicted (SEA)	153.441
Click to view 3D structure	Adenosine receptor A1	Q60612	Mus musculus	Predicted (SEA)	128.84
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	1134.96
Click to view 3D structure	Endoplasmin	P14625	Humans	Predicted (SEA)	160.214
Click to view 3D structure	Endoplasmin	Q29092	Sus scrofa	Predicted (SEA)	64.3035
Click to view 3D structure	Adenosine kinase	P55263	Humans	Predicted (SEA)	230.434
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	5428.27
Click to view 3D structure	Adenosine receptor A1	P47745	Cavia porcellus	Predicted (SEA)	143.32
Click to view 3D structure	2-oxoglutarate receptor 1	Q6Y1R5	Rattus norvegicus	Predicted (SEA)	72.1662
Click to view 3D structure	High affinity choline transporter 1	Q9GZV3	Humans	Predicted (SEA)	1270.97
Click to view 3D structure	CaM kinase I alpha	O04417	Zea mays	Predicted (SEA)	124.481
Click to view 3D structure	Serine--tRNA ligase	P0A8L1	Escherichia coli (strain K12)	Predicted (SEA)	54.8837
Click to view 3D structure	Adenosine receptor A1	P49892	Gallus gallus	Predicted (SEA)	75.5916
Click to view 3D structure	Adenosine receptor A2a	Q60613	Mus musculus	Predicted (SEA)	126.038