2-sulfomethyl-L-thioproline
| Internal ID | 26fe284c-d896-4f2c-b156-371f01b9b36b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (4R)-2-(sulfomethyl)-1,3-thiazolidine-4-carboxylic acid |
| SMILES (Canonical) | C1C(NC(S1)CS(=O)(=O)O)C(=O)O |
| SMILES (Isomeric) | C1[C@H](NC(S1)CS(=O)(=O)O)C(=O)O |
| InChI | InChI=1S/C5H9NO5S2/c7-5(8)3-1-12-4(6-3)2-13(9,10)11/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11)/t3-,4?/m0/s1 |
| InChI Key | HYGZRLVEUKTESI-WUCPZUCCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H9NO5S2 |
| Molecular Weight | 227.30 g/mol |
| Exact Mass | 226.99221473 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -1.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (4R)-2-(sulfomethyl)-1,3-thiazolidine-4-carboxylic acid |
| 2-(sulfomethyl)thiazolidine-4-carboxylic acid |
| CHEBI:73964 |
| Q27144285 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8257 | 82.57% |
| Caco-2 | - | 0.9119 | 91.19% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4337 | 43.37% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9691 | 96.91% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | - | 0.9855 | 98.55% |
| P-glycoprotein substrate | - | 0.8961 | 89.61% |
| CYP3A4 substrate | - | 0.6361 | 63.61% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8893 | 88.93% |
| CYP3A4 inhibition | - | 0.9604 | 96.04% |
| CYP2C9 inhibition | - | 0.7898 | 78.98% |
| CYP2C19 inhibition | - | 0.7651 | 76.51% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.7586 | 75.86% |
| CYP2C8 inhibition | - | 0.9587 | 95.87% |
| CYP inhibitory promiscuity | - | 0.9899 | 98.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6630 | 66.30% |
| Carcinogenicity (trinary) | Non-required | 0.6163 | 61.63% |
| Eye corrosion | - | 0.9502 | 95.02% |
| Eye irritation | + | 0.7000 | 70.00% |
| Skin irritation | - | 0.7582 | 75.82% |
| Skin corrosion | - | 0.8957 | 89.57% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6852 | 68.52% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5018 | 50.18% |
| skin sensitisation | - | 0.8274 | 82.74% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7562 | 75.62% |
| Acute Oral Toxicity (c) | III | 0.5741 | 57.41% |
| Estrogen receptor binding | - | 0.9195 | 91.95% |
| Androgen receptor binding | - | 0.6125 | 61.25% |
| Thyroid receptor binding | - | 0.7696 | 76.96% |
| Glucocorticoid receptor binding | - | 0.8370 | 83.70% |
| Aromatase binding | - | 0.9586 | 95.86% |
| PPAR gamma | - | 0.6581 | 65.81% |
| Honey bee toxicity | - | 0.8826 | 88.26% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7755 | 77.55% |
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 | 95.08% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.57% | 98.59% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.15% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.08% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.59% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.80% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.73% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.05% | 99.23% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 80.52% | 95.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25201688 |
| LOTUS | LTS0206854 |
| wikiData | Q27144285 |