dTDP-4-oxo-2,3,6-Trideoxy-D-glucose
| Internal ID | 7a5ea547-bb72-4960-b8db-3d4041a6ae83 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars |
| IUPAC Name | [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,6R)-6-methyl-5-oxooxan-2-yl] hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/t9-,11+,12-,13-,14-/m1/s1 |
| InChI Key | YINKRXMSCURQIS-RHZHCTOVSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C16H24N2O13P2 |
| Molecular Weight | 514.31 g/mol |
| Exact Mass | 514.07536282 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose |
| dTDP-[(2R,6R)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl] ester |
| CHEBI:81461 |
| C18032 |
| Q27155391 |
| 5'-O-{hydroxy[(hydroxy{[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxy}phosphoryl)oxy]phosphoryl}thymidine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5996 | 59.96% |
| Caco-2 | - | 0.8520 | 85.20% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5744 | 57.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7868 | 78.68% |
| P-glycoprotein inhibitior | + | 0.5759 | 57.59% |
| P-glycoprotein substrate | - | 0.6477 | 64.77% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 0.7989 | 79.89% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | + | 0.5827 | 58.27% |
| CYP2C9 inhibition | - | 0.7628 | 76.28% |
| CYP2C19 inhibition | - | 0.7468 | 74.68% |
| CYP2D6 inhibition | - | 0.8677 | 86.77% |
| CYP1A2 inhibition | - | 0.8399 | 83.99% |
| CYP2C8 inhibition | - | 0.6125 | 61.25% |
| CYP inhibitory promiscuity | - | 0.6419 | 64.19% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5556 | 55.56% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9560 | 95.60% |
| Skin irritation | - | 0.7971 | 79.71% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3795 | 37.95% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6434 | 64.34% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5591 | 55.91% |
| Acute Oral Toxicity (c) | III | 0.5593 | 55.93% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | + | 0.7595 | 75.95% |
| Thyroid receptor binding | + | 0.5893 | 58.93% |
| Glucocorticoid receptor binding | + | 0.5805 | 58.05% |
| Aromatase binding | + | 0.6687 | 66.87% |
| PPAR gamma | + | 0.6437 | 64.37% |
| Honey bee toxicity | - | 0.7490 | 74.90% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9361 | 93.61% |
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 | 97.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.44% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.34% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.14% | 97.25% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 92.14% | 80.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.73% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.61% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.24% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.29% | 93.40% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.26% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.56% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.02% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.23% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.21% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.01% | 94.01% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.72% | 93.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.17% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46174038 |
| LOTUS | LTS0111831 |
| wikiData | Q27155391 |