Polyoxins
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Basic Info
| Common Name | Polyoxins(F05791) |
| 2D Structure | |
| FRCD ID | F05791 |
| CAS Number | 11113-80-7 |
| PubChem CID | 3084093 |
| Formula | C11H13N3O8 |
| IUPAC Name | 1-[(2R,3R,4S,5R)-5-(1-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid |
| InChI Key | YEBIHIICWDDQOL-YBHNRIQQSA-N |
| InChI | InChI=1S/C11H13N3O8/c12-4(2-15)7-5(16)6(17)9(22-7)14-1-3(10(19)20)8(18)13-11(14)21/h1-2,4-7,9,16-17H,12H2,(H,19,20)(H,13,18,21)/t4?,5-,6+,7+,9+/m0/s1 |
| Canonical SMILES | C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C(C=O)N)O)O)C(=O)O |
| Isomeric SMILES | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C(C=O)N)O)O)C(=O)O |
| Synonyms |
1-[(2R,3R,4S,5R)-5-(1-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
Polyoxins
Polyoxin
AC1MJ1W3
11113-80-7
SCHEMBL434481
C23H32N6O14
LS-118149
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Nucleosides, nucleotides, and analogues |
| Class | 5'-deoxyribonucleosides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 5'-deoxyribonucleosides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 5'-deoxyribonucleoside - Glycosyl compound - N-glycosyl compound - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Hydropyrimidine carboxylic acid derivative - Pyrimidone - Pyrimidine - Hydropyrimidine - Vinylogous amide - Oxolane - Heteroaromatic compound - Lactam - Urea - Secondary alcohol - Amino acid - Amino acid or derivatives - 1,2-diol - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Aldehyde - Hydrocarbon derivative - Organic oxide - Alcohol - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 315.238 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 4 |
| Complexity | 562 |
| Monoisotopic Mass | 315.07 |
| Exact Mass | 315.07 |
| XLogP | -5 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.6221 |
| Human Intestinal Absorption | HIA+ | 0.7345 |
| Caco-2 Permeability | Caco2- | 0.7791 |
| P-glycoprotein Substrate | Non-substrate | 0.8251 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9710 |
| Non-inhibitor | 0.9713 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9690 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4087 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7884 |
| CYP450 2D6 Substrate | Non-substrate | 0.8711 |
| CYP450 3A4 Substrate | Non-substrate | 0.7004 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9186 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9320 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8735 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8947 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8834 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9871 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9896 |
| Non-inhibitor | 0.8895 | |
| AMES Toxicity | Non AMES toxic | 0.8418 |
| Carcinogens | Non-carcinogens | 0.9125 |
| Fish Toxicity | High FHMT | 0.7071 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8268 |
| Honey Bee Toxicity | Low HBT | 0.8770 |
| Biodegradation | Ready biodegradable | 0.6554 |
| Acute Oral Toxicity | III | 0.6340 |
| Carcinogenicity (Three-class) | Non-required | 0.5899 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1424 | LogS |
| Caco-2 Permeability | 0.2208 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9486 | LD50, mol/kg |
| Fish Toxicity | 1.7842 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1655 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Herbs | Japan | 0.3ppm | |||
| Other Spices | Japan | 0.3ppm | |||
| Other Fruits | Japan | 0.1ppm | |||
| Japanese Persimmon | Japan | 0.05ppm | |||
| Grape | Japan | 0.05ppm | |||
| Strawberry | Japan | 0.1ppm | |||
| Mume Plum | Japan | 0.05ppm | |||
| Pear | Japan | 0.05ppm | |||
| Japanese Pear | Japan | 0.05ppm | |||
| Apple | Japan | 0.1ppm | |||
| Other Citrus Fruits | Japan | 0.1ppm | |||
| Lime | Japan | 0.1ppm | |||
| Grapefruit | Japan | 0.1ppm | |||
| Orange(Including Navel Orange) | Japan | 0.1ppm | |||
| Lemon | Japan | 0.1ppm | |||
| Citrus Natsudaidai,Whole | Japan | 0.1ppm | |||
| Unshu Orange,Pulp | Japan | 0.05ppm | |||
| Other Vegetables | Japan | 0.3ppm | |||
| Melons | Japan | 0.1ppm | |||
| Water Melon | Japan | 0.1ppm |