2-Methyl-1-hydroxypropyl-ThPP
| Internal ID | b9af6dc2-6cd4-4776-be3c-c678da97bdc5 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Thiamines > Thiamine phosphates |
| IUPAC Name | 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
| SMILES (Canonical) | CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C(C)C)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES (Isomeric) | CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C(C)C)O)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1 |
| InChI Key | SSYCSHKTIOHFEZ-UHFFFAOYSA-O |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H27N4O8P2S+ |
| Molecular Weight | 497.40 g/mol |
| Exact Mass | 497.10248400 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| 2-methyl-1-hydroxypropyl-TPP |
| 2-methyl-1-hydroxypropylthiamine diphosphate |
| CHEBI:48522 |
| DTXSID701343365 |
| Q27104615 |
| 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
| 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7155 | 71.55% |
| Caco-2 | - | 0.7295 | 72.95% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4711 | 47.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4929 | 49.29% |
| P-glycoprotein inhibitior | - | 0.4830 | 48.30% |
| P-glycoprotein substrate | - | 0.5127 | 51.27% |
| CYP3A4 substrate | + | 0.6127 | 61.27% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.9532 | 95.32% |
| CYP2C9 inhibition | - | 0.7193 | 71.93% |
| CYP2C19 inhibition | - | 0.6647 | 66.47% |
| CYP2D6 inhibition | - | 0.8575 | 85.75% |
| CYP1A2 inhibition | - | 0.7299 | 72.99% |
| CYP2C8 inhibition | + | 0.6516 | 65.16% |
| CYP inhibitory promiscuity | - | 0.7554 | 75.54% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5214 | 52.14% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7659 | 76.59% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5550 | 55.50% |
| Acute Oral Toxicity (c) | III | 0.5574 | 55.74% |
| Estrogen receptor binding | + | 0.7543 | 75.43% |
| Androgen receptor binding | - | 0.4814 | 48.14% |
| Thyroid receptor binding | + | 0.7254 | 72.54% |
| Glucocorticoid receptor binding | + | 0.7634 | 76.34% |
| Aromatase binding | + | 0.7458 | 74.58% |
| PPAR gamma | + | 0.6517 | 65.17% |
| Honey bee toxicity | - | 0.6054 | 60.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8878 | 88.78% |
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 | 98.55% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.88% | 83.57% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.71% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.63% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.87% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.90% | 93.10% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.39% | 89.34% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.39% | 93.31% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 90.15% | 95.39% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.81% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.48% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.47% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.29% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.93% | 97.29% |
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta | 87.54% | 93.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.30% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.21% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.72% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.70% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.27% | 97.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.79% | 94.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.16% | 94.01% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.73% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.93% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.60% | 98.33% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.32% | 80.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.65% | 97.21% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.58% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.23% | 90.00% |
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| PubChem | 23724626 |
| LOTUS | LTS0210398 |
| wikiData | Q27104615 |