Bicozamycin
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Basic Info
| Common Name | Bicozamycin(F05675) |
| 2D Structure | |
| FRCD ID | F05675 |
| CAS Number | |
| PubChem CID | 65807 |
| Formula | C12H18N2O7 |
| IUPAC Name | (1R,6S)-1-hydroxy-2-methylidene-6-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-5-oxa-8,10-diazabicyclo[4.2.2]decane-7,9-dione |
| InChI Key | WOUDXEYYJPOSNE-VKZDFBPFSA-N |
| InChI | InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1 |
| Canonical SMILES | CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O |
| Isomeric SMILES | C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O |
| Synonyms |
Bicozamicina
Bicozamycin [INN]
Bicyclomycin
Bicozamycin
Aizumycin
Bacteron
Bicozamycine
Bicozamycinum
Bacfeed
Antibiotic 5879
|
| Classifies |
Predicted: Fungal Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tertiary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Tertiary alcohol - Cyclic carboximidic acid - Secondary alcohol - Alkanolamine - Polyol - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organonitrogen compound - Hydrocarbon derivative - Primary alcohol - Organic nitrogen compound - Organopnictogen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 302.283 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Complexity | 510 |
| Monoisotopic Mass | 302.111 |
| Exact Mass | 302.111 |
| XLogP | -2.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.7744 |
| Human Intestinal Absorption | HIA- | 0.7945 |
| Caco-2 Permeability | Caco2- | 0.7146 |
| P-glycoprotein Substrate | Substrate | 0.8454 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7955 |
| Non-inhibitor | 0.9955 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9455 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5627 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8728 |
| CYP450 2D6 Substrate | Non-substrate | 0.8073 |
| CYP450 3A4 Substrate | Non-substrate | 0.5295 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9321 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9385 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9728 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9804 |
| Non-inhibitor | 0.9035 | |
| AMES Toxicity | Non AMES toxic | 0.5323 |
| Carcinogens | Non-carcinogens | 0.9594 |
| Fish Toxicity | Low FHMT | 0.6442 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8155 |
| Honey Bee Toxicity | Low HBT | 0.5971 |
| Biodegradation | Not ready biodegradable | 0.9725 |
| Acute Oral Toxicity | III | 0.5772 |
| Carcinogenicity (Three-class) | Non-required | 0.6078 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8511 | LogS |
| Caco-2 Permeability | -0.1328 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4981 | LD50, mol/kg |
| Fish Toxicity | 1.6769 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1544 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Perciformes | Japan | 0.05ppm | |||
| Chicken,Kidney | Japan | 0.05ppm | |||
| Chicken,Liver | Japan | 0.05ppm | |||
| Chicken,Fat | Japan | 0.05ppm | |||
| Chicken,Muscle | Japan | 0.05ppm | |||
| Milk | Japan | 0.1ppm | |||
| Pig,Edible Offal | Japan | 0.2ppm | |||
| Cattle,Edible Offal | Japan | 0.3ppm | |||
| Pig,Kidney | Japan | 0.2ppm | |||
| Cattle,Kidney | Japan | 0.2ppm | |||
| Pig,Liver | Japan | 0.2ppm | |||
| Cattle,Liver | Japan | 0.2ppm | |||
| Pig,Fat | Japan | 0.05ppm | |||
| Cattle,Fat | Japan | 0.05ppm | |||
| Pig,Muscle | Japan | 0.2ppm | |||
| Cattle,Muscle | Japan | 0.2ppm | |||
| Chicken,Edible Offal | Japan | 0.05ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Multivariable Analysis of the Association Between Antimicrobial Use andAntimicrobial Resistance in Escherichia coli Isolated from Apparently HealthyPigs in Japan. | Microb Drug Resist | 2016 Jan | 26296068 |
| Prevalence of Salmonella isolates and antimicrobial resistance patterns inchicken meat throughout Japan. | J Food Prot | 2011 Feb | 21333147 |
| Relationships between multidrug-resistant Salmonella enterica SerovarSchwarzengrund and both broiler chickens and retail chicken meats in Japan. | Jpn J Infect Dis | 2009 May | 19468180 |
| National surveillance of Salmonella enterica in food-producing animals in Japan. | Acta Vet Scand | 2009 Aug 25 | 19703311 |
| [Determination of bicozamycin in livestock products and seafoods by liquidchromatography-tandem mass spectrometry]. | Shokuhin Eiseigaku Zasshi | 2009 Apr | 19436151 |
| Prevention and treatment of traveler's diarrhea: a clinical pharmacologicalapproach. | Chemotherapy | 1995 | 7671647 |