3-Carboxy-1-hydroxypropylthiamine diphosphate
| Internal ID | 91f12bde-c6c3-4575-8922-65f27d92305b |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Thiamines > Thiamine phosphates |
| IUPAC Name | 4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxybutanoic acid |
| SMILES (Canonical) | CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES (Isomeric) | CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1 |
| InChI Key | ZWUKRGPVMMTMAF-UHFFFAOYSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25N4O10P2S+ |
| Molecular Weight | 527.40 g/mol |
| Exact Mass | 527.07666318 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| 3-Carboxy-1-hydroxypropyl-ThPP |
| 2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate |
| 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium |
| TD7 |
| CHEBI:1463 |
| SCHEMBL4364375 |
| 4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxybutanoic acid |
| Succinate semialdehyde-thiamin diphosphate |
| C05381 |
| Q27105465 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7927 | 79.27% |
| Caco-2 | - | 0.8288 | 82.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4530 | 45.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8971 | 89.71% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5071 | 50.71% |
| P-glycoprotein inhibitior | - | 0.4639 | 46.39% |
| P-glycoprotein substrate | + | 0.5223 | 52.23% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | + | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.9373 | 93.73% |
| CYP2C9 inhibition | - | 0.7393 | 73.93% |
| CYP2C19 inhibition | - | 0.7065 | 70.65% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | - | 0.7370 | 73.70% |
| CYP2C8 inhibition | + | 0.7551 | 75.51% |
| CYP inhibitory promiscuity | - | 0.8443 | 84.43% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5254 | 52.54% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.9521 | 95.21% |
| Skin irritation | - | 0.7617 | 76.17% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7067 | 70.67% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8350 | 83.50% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6898 | 68.98% |
| Acute Oral Toxicity (c) | III | 0.5488 | 54.88% |
| Estrogen receptor binding | + | 0.7728 | 77.28% |
| Androgen receptor binding | + | 0.5289 | 52.89% |
| Thyroid receptor binding | + | 0.6266 | 62.66% |
| Glucocorticoid receptor binding | + | 0.6921 | 69.21% |
| Aromatase binding | + | 0.7693 | 76.93% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | - | 0.7149 | 71.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9075 | 90.75% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.23% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.46% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.12% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 93.42% | 97.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.82% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.81% | 93.31% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.99% | 83.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.47% | 96.00% |
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta | 91.40% | 93.95% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 89.52% | 94.01% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.96% | 89.34% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.72% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.01% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.53% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.21% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.68% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.21% | 90.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.08% | 97.36% |
| CHEMBL4093 | P55055 | LXR-beta | 81.55% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.51% | 97.29% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.91% | 98.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.64% | 94.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.42% | 95.48% |
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 | 440649 |
| LOTUS | LTS0009657 |
| wikiData | Q27105465 |