6-Methylheptyl sulfate
| Internal ID | 77c0a34d-816e-4452-adbe-c9d4ae0f7b40 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters |
| IUPAC Name | 6-methylheptyl hydrogen sulfate |
| SMILES (Canonical) | CC(C)CCCCCOS(=O)(=O)O |
| SMILES (Isomeric) | CC(C)CCCCCOS(=O)(=O)O |
| InChI | InChI=1S/C8H18O4S/c1-8(2)6-4-3-5-7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11) |
| InChI Key | VOXCUZGLPPXOHV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H18O4S |
| Molecular Weight | 210.29 g/mol |
| Exact Mass | 210.09258022 g/mol |
| Topological Polar Surface Area (TPSA) | 72.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| RefChem:105038 |
| 6-methylheptyl hydrogen sulfate |
| SCHEMBL8421757 |
| CHEMBL1162328 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7705 | 77.05% |
| Caco-2 | + | 0.8483 | 84.83% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 0.8435 | 84.35% |
| OATP1B1 inhibitior | + | 0.9771 | 97.71% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9362 | 93.62% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.8947 | 89.47% |
| CYP3A4 substrate | - | 0.5708 | 57.08% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7945 | 79.45% |
| CYP3A4 inhibition | - | 0.9738 | 97.38% |
| CYP2C9 inhibition | - | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.8319 | 83.19% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.8621 | 86.21% |
| CYP2C8 inhibition | - | 0.9881 | 98.81% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6496 | 64.96% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.7344 | 73.44% |
| Eye irritation | + | 0.8274 | 82.74% |
| Skin irritation | - | 0.6915 | 69.15% |
| Skin corrosion | + | 0.5958 | 59.58% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5284 | 52.84% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5266 | 52.66% |
| skin sensitisation | + | 0.7480 | 74.80% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4630 | 46.30% |
| Acute Oral Toxicity (c) | III | 0.7395 | 73.95% |
| Estrogen receptor binding | - | 0.8809 | 88.09% |
| Androgen receptor binding | - | 0.7843 | 78.43% |
| Thyroid receptor binding | - | 0.6202 | 62.02% |
| Glucocorticoid receptor binding | - | 0.7232 | 72.32% |
| Aromatase binding | - | 0.8188 | 81.88% |
| PPAR gamma | - | 0.7767 | 77.67% |
| Honey bee toxicity | - | 0.9027 | 90.27% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.61% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.32% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.67% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.15% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.27% | 93.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.88% | 96.25% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.48% | 92.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.20% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.08% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.60% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.26% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.80% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10353070 |
| LOTUS | LTS0247811 |
| wikiData | Q105290495 |