Kipukasin I
| Internal ID | 4063cb67-62c0-4176-ad57-51bffcc2f410 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2C(OC(C2O)N3C=CC(=O)NC3=O)CO)OC)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=CC(=O)NC3=O)CO)OC)O |
| InChI | InChI=1S/C18H20N2O9/c1-8-5-9(22)6-10(27-2)13(8)17(25)29-15-11(7-21)28-16(14(15)24)20-4-3-12(23)19-18(20)26/h3-6,11,14-16,21-22,24H,7H2,1-2H3,(H,19,23,26)/t11-,14-,15-,16-/m1/s1 |
| InChI Key | LOUBNBRAJPSMEC-RAEVTNRLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H20N2O9 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.11688022 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.96 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| (2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate |
| 1175827-47-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7741 | 77.41% |
| Caco-2 | - | 0.8171 | 81.71% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5394 | 53.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5266 | 52.66% |
| P-glycoprotein inhibitior | - | 0.5150 | 51.50% |
| P-glycoprotein substrate | - | 0.6958 | 69.58% |
| CYP3A4 substrate | + | 0.6298 | 62.98% |
| CYP2C9 substrate | - | 0.6083 | 60.83% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.6327 | 63.27% |
| CYP2C9 inhibition | - | 0.7601 | 76.01% |
| CYP2C19 inhibition | - | 0.7275 | 72.75% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | - | 0.9373 | 93.73% |
| CYP2C8 inhibition | + | 0.4799 | 47.99% |
| CYP inhibitory promiscuity | - | 0.7229 | 72.29% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4978 | 49.78% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9462 | 94.62% |
| Skin irritation | - | 0.8399 | 83.99% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.6832 | 68.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4469 | 44.69% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6170 | 61.70% |
| skin sensitisation | - | 0.9177 | 91.77% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7387 | 73.87% |
| Acute Oral Toxicity (c) | III | 0.6935 | 69.35% |
| Estrogen receptor binding | + | 0.5369 | 53.69% |
| Androgen receptor binding | + | 0.6577 | 65.77% |
| Thyroid receptor binding | - | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | + | 0.5372 | 53.72% |
| Aromatase binding | + | 0.5838 | 58.38% |
| PPAR gamma | + | 0.5234 | 52.34% |
| Honey bee toxicity | - | 0.8254 | 82.54% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4801 | 48.01% |
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 | 98.33% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.88% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.70% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.19% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.43% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.32% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.68% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.93% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.91% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.84% | 97.28% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.66% | 92.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.31% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.92% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.48% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.15% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.04% | 96.00% |
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 | 38353028 |
| LOTUS | LTS0009280 |
| wikiData | Q75052841 |