(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
| Internal ID | 1f18be55-a085-4a64-9c1e-a128720936d4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19N3O12/c17-12(25)11(31-15-7(22)4(20)3-5(29-15)14(26)27)10-8(23)9(24)13(30-10)19-2-1-6(21)18-16(19)28/h1-4,7-11,13,15,20,22-24H,(H2,17,25)(H,26,27)(H,18,21,28)/t4-,7-,8-,9+,10-,11+,13+,15+/m0/s1 |
| InChI Key | IHFPUFPCUYMJRS-IUKZBKQISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19N3O12 |
| Molecular Weight | 445.33 g/mol |
| Exact Mass | 445.09687305 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | -4.60 |
| Atomic LogP (AlogP) | -4.93 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| 6-{[(2S,3S,4R,5R)-5-(2,4-Dioxo(1,3-dihydropyrimidinyl))-3,4-dihydroxyoxolan-2-yl]carbamoylmethoxy}(4S,5S,6S)-4,5-dihydroxy-4H-5,6-dihydropyran-2-carboxylic acid |
![2D Structure of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8bd2b260-85bd-11ee-973e-cb519d562009.jpg "2D Structure of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7387 | 73.87% |
| Caco-2 | - | 0.9087 | 90.87% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5050 | 50.50% |
| OATP2B1 inhibitior | - | 0.8446 | 84.46% |
| OATP1B1 inhibitior | + | 0.9410 | 94.10% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9325 | 93.25% |
| P-glycoprotein inhibitior | - | 0.7012 | 70.12% |
| P-glycoprotein substrate | - | 0.6840 | 68.40% |
| CYP3A4 substrate | + | 0.5563 | 55.63% |
| CYP2C9 substrate | - | 0.5987 | 59.87% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.7670 | 76.70% |
| CYP2C9 inhibition | - | 0.6741 | 67.41% |
| CYP2C19 inhibition | - | 0.6294 | 62.94% |
| CYP2D6 inhibition | - | 0.8056 | 80.56% |
| CYP1A2 inhibition | - | 0.8224 | 82.24% |
| CYP2C8 inhibition | - | 0.7483 | 74.83% |
| CYP inhibitory promiscuity | - | 0.8975 | 89.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4723 | 47.23% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.8039 | 80.39% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.7215 | 72.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5941 | 59.41% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7603 | 76.03% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6946 | 69.46% |
| Acute Oral Toxicity (c) | III | 0.6377 | 63.77% |
| Estrogen receptor binding | + | 0.5965 | 59.65% |
| Androgen receptor binding | + | 0.6092 | 60.92% |
| Thyroid receptor binding | - | 0.5542 | 55.42% |
| Glucocorticoid receptor binding | + | 0.6204 | 62.04% |
| Aromatase binding | - | 0.5062 | 50.62% |
| PPAR gamma | - | 0.5256 | 52.56% |
| Honey bee toxicity | - | 0.8107 | 81.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8189 | 81.89% |
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 | 97.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.17% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.94% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.31% | 98.95% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 84.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.88% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.86% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.23% | 95.89% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.08% | 93.24% |
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 | 3006191 |
| LOTUS | LTS0154469 |
| wikiData | Q105113005 |