Allofuranuronic acid, 5-((2-amino-5-O-(aminocarbonyl)-2-deoxy-L-xylonamino)-1,5-dideoxy-1-(4-formyl-2,3-dihydro-2-oxo-1H-imidazol-1-yl)-, beta-D-
| Internal ID | bcefe6c0-a3f4-4005-adcc-4ec13be4c61e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
| SMILES (Canonical) | C1=C(NC(=O)N1C2C(C(C(O2)C(C(=O)O)NC(=O)C(C(C(COC(=O)N)O)O)N)O)O)C=O |
| SMILES (Isomeric) | C1=C(NC(=O)N1C2C(C(C(O2)C(C(=O)O)NC(=O)C(C(C(COC(=O)N)O)O)N)O)O)C=O |
| InChI | InChI=1S/C16H23N5O12/c17-6(8(24)5(23)3-32-15(18)30)12(27)20-7(14(28)29)11-9(25)10(26)13(33-11)21-1-4(2-22)19-16(21)31/h1-2,5-11,13,23-26H,3,17H2,(H2,18,30)(H,19,31)(H,20,27)(H,28,29) |
| InChI Key | OSWKWKBETDCHCA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H23N5O12 |
| Molecular Weight | 477.38 g/mol |
| Exact Mass | 477.13432119 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | -8.00 |
| Atomic LogP (AlogP) | -5.68 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| 37362-29-1 |
| Allofuranuronic acid, 5-((2-amino-5-O-(aminocarbonyl)-2-deoxy-L-xylonamino)-1,5-dideoxy-1-(4-formyl-2,3-dihydro-2-oxo-1H-imidazol-1-yl)-, beta-D- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6520 | 65.20% |
| Caco-2 | - | 0.9193 | 91.93% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.5580 | 55.80% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9794 | 97.94% |
| BSEP inhibitior | - | 0.9565 | 95.65% |
| P-glycoprotein inhibitior | - | 0.6199 | 61.99% |
| P-glycoprotein substrate | + | 0.5148 | 51.48% |
| CYP3A4 substrate | + | 0.6140 | 61.40% |
| CYP2C9 substrate | - | 0.5965 | 59.65% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.8510 | 85.10% |
| CYP2C9 inhibition | - | 0.9381 | 93.81% |
| CYP2C19 inhibition | - | 0.9062 | 90.62% |
| CYP2D6 inhibition | - | 0.8654 | 86.54% |
| CYP1A2 inhibition | - | 0.8480 | 84.80% |
| CYP2C8 inhibition | - | 0.7422 | 74.22% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4868 | 48.68% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6714 | 67.14% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6882 | 68.82% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6180 | 61.80% |
| Acute Oral Toxicity (c) | III | 0.5830 | 58.30% |
| Estrogen receptor binding | + | 0.5301 | 53.01% |
| Androgen receptor binding | + | 0.5399 | 53.99% |
| Thyroid receptor binding | - | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | - | 0.6270 | 62.70% |
| Aromatase binding | + | 0.5459 | 54.59% |
| PPAR gamma | + | 0.5336 | 53.36% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.6277 | 62.77% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.11% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.85% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.86% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.49% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.22% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.65% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.33% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.57% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.73% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.60% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.76% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.08% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.90% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.43% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.28% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.28% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 216480 |
| LOTUS | LTS0031340 |
| wikiData | Q105199357 |