2,6-Dimethylheptyl hydrogen sulfate
| Internal ID | 6a144f32-36cb-4baa-ad5a-f9f1e4892f94 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters |
| IUPAC Name | 2,6-dimethylheptyl hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12) |
| InChI Key | LICTUMJMBMBMQH-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H20O4S |
| Molecular Weight | 224.32 g/mol |
| Exact Mass | 224.10823029 g/mol |
| Topological Polar Surface Area (TPSA) | 72.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL445873 |
| CHEBI:83108 |
| NS00094995 |
| Q27156640 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8457 | 84.57% |
| Caco-2 | + | 0.8341 | 83.41% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5496 | 54.96% |
| OATP2B1 inhibitior | - | 0.8450 | 84.50% |
| OATP1B1 inhibitior | + | 0.9699 | 96.99% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8911 | 89.11% |
| P-glycoprotein inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein substrate | - | 0.8346 | 83.46% |
| CYP3A4 substrate | - | 0.5731 | 57.31% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7945 | 79.45% |
| CYP3A4 inhibition | - | 0.9466 | 94.66% |
| CYP2C9 inhibition | - | 0.8490 | 84.90% |
| CYP2C19 inhibition | - | 0.8242 | 82.42% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.8547 | 85.47% |
| CYP2C8 inhibition | - | 0.9886 | 98.86% |
| CYP inhibitory promiscuity | - | 0.9470 | 94.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6596 | 65.96% |
| Carcinogenicity (trinary) | Non-required | 0.7036 | 70.36% |
| Eye corrosion | - | 0.6900 | 69.00% |
| Eye irritation | + | 0.5910 | 59.10% |
| Skin irritation | - | 0.6545 | 65.45% |
| Skin corrosion | + | 0.6479 | 64.79% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5963 | 59.63% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5276 | 52.76% |
| skin sensitisation | + | 0.6874 | 68.74% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6149 | 61.49% |
| Acute Oral Toxicity (c) | III | 0.7626 | 76.26% |
| Estrogen receptor binding | - | 0.8261 | 82.61% |
| Androgen receptor binding | - | 0.8442 | 84.42% |
| Thyroid receptor binding | - | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | - | 0.7721 | 77.21% |
| Aromatase binding | - | 0.8346 | 83.46% |
| PPAR gamma | - | 0.7761 | 77.61% |
| Honey bee toxicity | - | 0.8968 | 89.68% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.79% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.40% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.10% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.57% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.27% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.91% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.55% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.83% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.67% | 97.21% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.53% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.28% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21630867 |
| LOTUS | LTS0049219 |
| wikiData | Q27156640 |