Carpetimycin A (CED0037921)

Record Information

Version

1.0

Creation Date

2026-03-31 20:44:30 UTC

Update Date

2026-05-20 19:27:18 UTC

SynCED ID

CED0037921

Secondary Accession Numbers

CHEM057823

Identification

Common Name

Carpetimycin A

Class

Small Molecule

Description

Carpetimycin A is an organoheterocyclic compound with the formula C14H18N2O6S1. Carpetimycin A belongs to the beta lactams, a subclass of lactams within the organic compounds. This compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (Antibiotics). Recorded exposure routes for the substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈N₂O₆S₁

Average Molecular Mass

Not Available

Monoisotopic Mass

342.089 g/mol

CAS Registry Number

76025-73-5

IUPAC Name

(5R,6R)-3-[(E)-2-[(1-hydroxyethylidene)amino]ethenesulfinyl]-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Traditional Name

(5R,6R)-3-[(E)-2-[(1-hydroxyethylidene)amino]ethenesulfinyl]-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES

Not Available

InChI Identifier

InChI=1S/C14H18N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t8-,10+,23?/m1/s1

InChI Key

FWWJFXYMDLTDNO-QELQWMBQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbapenems. These are beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Carbapenems

Alternative Parents

Substituents

Carbapenem
Alpha-amino acid or derivatives
Pyrroline carboxylic acid
Pyrroline carboxylic acid or derivatives
Azepine
Acetamide
Pyrroline
Tertiary carboxylic acid amide
Tertiary alcohol
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Sulfoxide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Sulfinyl compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Alcohol
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

Property	Value	Source
Water Solubility	10.4 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-3.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.44	ChemAxon
pKa (Strongest Basic)	3.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.5 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.1 m³·mol⁻¹	ChemAxon
Polarizability	33.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
9130.0 Log mg/kg [5100:16000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	Beta-lactamase GES-13	D1MIX9	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.274 Low confidence Statistical Significance 1.90e-04 Supporting Reference Compounds 4 E-value 1.47914
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 6.50e-04 Supporting Reference Compounds 1 E-value 5.0602
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 6.50e-04 Supporting Reference Compounds 1 E-value 5.0602
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 6.50e-04 Supporting Reference Compounds 1 E-value 5.0602
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 6.50e-04 Supporting Reference Compounds 1 E-value 5.0602
Click to view 3D structure	Beta-lactamase OXA-48	Q6XEC0	Klebsiella pneumoniae	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.183 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.192 Low confidence Statistical Significance 0.8197 Supporting Reference Compounds 425 E-value 6381.61
Click to view 3D structure	Speckle-type POZ protein	O43791	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.18 Low confidence Statistical Significance 0.042 Supporting Reference Compounds 1 E-value 326.655
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.198 Low confidence Statistical Significance 0.0041 Supporting Reference Compounds 22 E-value 31.996
Click to view 3D structure	Beta-lactamase	P05364	Enterobacter cloacae	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.198 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 22 E-value 22.3427
Click to view 3D structure	Beta-lactamase	P00807	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.198 Low confidence Statistical Significance 9.20e-04 Supporting Reference Compounds 10 E-value 7.16213
Click to view 3D structure	Peptidoglycan D,D-transpeptidase FtsI	Q51504	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.178 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 1 E-value 45.1525
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.2 Low confidence Statistical Significance 0.455 Supporting Reference Compounds 98 E-value 3542.53
Click to view 3D structure	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.188 Low confidence Statistical Significance 0.1912 Supporting Reference Compounds 26 E-value 1488.56
Click to view 3D structure	Organic anion transporter 3	Q8TCC7	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.188 Low confidence Statistical Significance 0.1061 Supporting Reference Compounds 20 E-value 825.902
Click to view 3D structure	PER-2 beta-lactamase	A2RP81	Citrobacter freundii	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.274 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 6 E-value 8.79696
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.2 Low confidence Statistical Significance 0.1971 Supporting Reference Compounds 18 E-value 1534.33
Click to view 3D structure	Beta-lactamase bla(BEL1)	Q3SAW3	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.19 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 3 E-value 11.5995
Click to view 3D structure	Beta-lactamase	A8RR46	Bacillus clausii	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.19 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 3 E-value 11.5995
Click to view 3D structure	Beta-lactamase	D2SSQ3	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.19 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 3 E-value 11.5995
Click to view 3D structure	Beta-lactamase SCO-1	A1E3K9	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.19 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 3 E-value 11.5995
Click to view 3D structure	Beta-lactamase SHV-1	P0AD63	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.19 Low confidence Statistical Significance 0.0061 Supporting Reference Compounds 9 E-value 47.2545
Click to view 3D structure	Beta-lactamase	P00808	Bacillus licheniformis	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.177 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 6 E-value 17.2825
Click to view 3D structure	Proteasome assembly chaperone 3	Q9BT73	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.165 Low confidence Statistical Significance 0.0132 Supporting Reference Compounds 1 E-value 102.527
Click to view 3D structure	Beta-lactamase	P05193	Citrobacter freundii	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.177 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 6 E-value 13.2344