A-503083 E
| Internal ID | 3d75d629-9cde-41f0-aded-9a84498a3591 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | methyl 2-[2-amino-1-[4-carbamoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24N4O13/c1-31-10-11(34-15(13(10)36-18(21)29)23-4-3-8(25)22-19(23)30)12(14(20)27)35-17-9(26)6(24)5-7(33-17)16(28)32-2/h3-6,9-13,15,17,24,26H,1-2H3,(H2,20,27)(H2,21,29)(H,22,25,30) |
| InChI Key | YPTJPYWKFYBXSN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24N4O13 |
| Molecular Weight | 516.40 g/mol |
| Exact Mass | 516.13398683 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -4.08 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7148 | 71.48% |
| Caco-2 | - | 0.8551 | 85.51% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4778 | 47.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8109 | 81.09% |
| P-glycoprotein inhibitior | + | 0.6539 | 65.39% |
| P-glycoprotein substrate | + | 0.6379 | 63.79% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 0.5989 | 59.89% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.6680 | 66.80% |
| CYP2C9 inhibition | - | 0.7024 | 70.24% |
| CYP2C19 inhibition | - | 0.6325 | 63.25% |
| CYP2D6 inhibition | - | 0.8305 | 83.05% |
| CYP1A2 inhibition | - | 0.8613 | 86.13% |
| CYP2C8 inhibition | - | 0.5767 | 57.67% |
| CYP inhibitory promiscuity | - | 0.9242 | 92.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4363 | 43.63% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9462 | 94.62% |
| Skin irritation | - | 0.8074 | 80.74% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.6015 | 60.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4294 | 42.94% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7670 | 76.70% |
| Acute Oral Toxicity (c) | III | 0.6394 | 63.94% |
| Estrogen receptor binding | + | 0.7423 | 74.23% |
| Androgen receptor binding | + | 0.6230 | 62.30% |
| Thyroid receptor binding | + | 0.6321 | 63.21% |
| Glucocorticoid receptor binding | + | 0.7170 | 71.70% |
| Aromatase binding | + | 0.5660 | 56.60% |
| PPAR gamma | + | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.8061 | 80.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8418 | 84.18% |
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 | 98.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.62% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.82% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 91.63% | 93.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.56% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.25% | 99.23% |
| CHEMBL204 | P00734 | Thrombin | 87.75% | 96.01% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.86% | 97.28% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.33% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.21% | 98.59% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.58% | 86.92% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.02% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.33% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.67% | 90.00% |
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 | 139584839 |
| LOTUS | LTS0132700 |
| wikiData | Q77376789 |