[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypent-4-enimidothioate
| Internal ID | 2effb090-c1ac-4ac1-abcb-78f92d8c6c73 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypent-4-enimidothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H21NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,18,19,20) |
| InChI Key | WKDRWPTXVNSBKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H21NO9S3 |
| Molecular Weight | 419.50 g/mol |
| Exact Mass | 419.03784477 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.69 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypent-4-enimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/345-trihydroxy-6-hydroxymethyloxan-2-yl-5-methylsulfanyl-n-sulfooxypent-4-enimidothioate.jpg "2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypent-4-enimidothioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7494 | 74.94% |
| Caco-2 | - | 0.8885 | 88.85% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4722 | 47.22% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9212 | 92.12% |
| P-glycoprotein inhibitior | - | 0.8073 | 80.73% |
| P-glycoprotein substrate | - | 0.8307 | 83.07% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.9613 | 96.13% |
| CYP2C9 inhibition | - | 0.7247 | 72.47% |
| CYP2C19 inhibition | - | 0.6959 | 69.59% |
| CYP2D6 inhibition | - | 0.8653 | 86.53% |
| CYP1A2 inhibition | - | 0.6918 | 69.18% |
| CYP2C8 inhibition | - | 0.8174 | 81.74% |
| CYP inhibitory promiscuity | - | 0.9195 | 91.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5387 | 53.87% |
| Carcinogenicity (trinary) | Non-required | 0.5496 | 54.96% |
| Eye corrosion | - | 0.9672 | 96.72% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.8870 | 88.70% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5240 | 52.40% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6435 | 64.35% |
| Acute Oral Toxicity (c) | III | 0.5649 | 56.49% |
| Estrogen receptor binding | - | 0.6156 | 61.56% |
| Androgen receptor binding | - | 0.6552 | 65.52% |
| Thyroid receptor binding | - | 0.6820 | 68.20% |
| Glucocorticoid receptor binding | - | 0.5606 | 56.06% |
| Aromatase binding | - | 0.5700 | 57.00% |
| PPAR gamma | - | 0.5058 | 50.58% |
| Honey bee toxicity | - | 0.6401 | 64.01% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | - | 0.6784 | 67.84% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.26% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.40% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.04% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.44% | 83.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.18% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.43% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.18% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.62% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.42% | 93.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.29% | 94.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.10% | 96.09% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.10% | 92.32% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.03% | 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 | 74943878 |
| LOTUS | LTS0006797 |
| wikiData | Q105307261 |