[(E,2S,3S,4R)-2-azaniumyl-1,3-dihydroxyoctadec-6-en-4-yl] sulfate
| Internal ID | cbe6ce4e-b83b-4d1c-ac91-a447e2c0df62 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters |
| IUPAC Name | [(E,2S,3S,4R)-2-azaniumyl-1,3-dihydroxyoctadec-6-en-4-yl] sulfate |
| SMILES (Canonical) | CCCCCCCCCCCC=CCC(C(C(CO)[NH3+])O)OS(=O)(=O)[O-] |
| SMILES (Isomeric) | CCCCCCCCCCC/C=C/C[C@H]([C@H]([C@H](CO)[NH3+])O)OS(=O)(=O)[O-] |
| InChI | InChI=1S/C18H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25-26(22,23)24)18(21)16(19)15-20/h12-13,16-18,20-21H,2-11,14-15,19H2,1H3,(H,22,23,24)/b13-12+/t16-,17+,18-/m0/s1 |
| InChI Key | XJZGUAOGZWCCNE-WZVLTGPMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H37NO6S |
| Molecular Weight | 395.60 g/mol |
| Exact Mass | 395.23415907 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [(E,2S,3S,4R)-2-azaniumyl-1,3-dihydroxyoctadec-6-en-4-yl] sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/e2s3s4r-2-azaniumyl-13-dihydroxyoctadec-6-en-4-yl-sulfate.jpg "2D Structure of [(E,2S,3S,4R)-2-azaniumyl-1,3-dihydroxyoctadec-6-en-4-yl] sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5297 | 52.97% |
| Caco-2 | - | 0.8040 | 80.40% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4767 | 47.67% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8610 | 86.10% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.5982 | 59.82% |
| P-glycoprotein inhibitior | - | 0.7642 | 76.42% |
| P-glycoprotein substrate | - | 0.7585 | 75.85% |
| CYP3A4 substrate | + | 0.5459 | 54.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7913 | 79.13% |
| CYP3A4 inhibition | - | 0.9083 | 90.83% |
| CYP2C9 inhibition | - | 0.7591 | 75.91% |
| CYP2C19 inhibition | - | 0.7144 | 71.44% |
| CYP2D6 inhibition | - | 0.8500 | 85.00% |
| CYP1A2 inhibition | - | 0.7001 | 70.01% |
| CYP2C8 inhibition | - | 0.8051 | 80.51% |
| CYP inhibitory promiscuity | - | 0.9324 | 93.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5091 | 50.91% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9527 | 95.27% |
| Eye irritation | - | 0.9412 | 94.12% |
| Skin irritation | - | 0.7713 | 77.13% |
| Skin corrosion | - | 0.8929 | 89.29% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8146 | 81.46% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.7892 | 78.92% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7329 | 73.29% |
| Acute Oral Toxicity (c) | III | 0.6170 | 61.70% |
| Estrogen receptor binding | + | 0.6816 | 68.16% |
| Androgen receptor binding | + | 0.5766 | 57.66% |
| Thyroid receptor binding | + | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.7040 | 70.40% |
| Aromatase binding | - | 0.7107 | 71.07% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8773 | 87.73% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5757 | 57.57% |
| Fish aquatic toxicity | + | 0.8726 | 87.26% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.95% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.92% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.64% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.18% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.30% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.86% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.12% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.49% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.24% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.08% | 97.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.03% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.02% | 91.81% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.77% | 96.90% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.74% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.64% | 92.88% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.57% | 92.32% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.59% | 97.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.97% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.93% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.89% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.60% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11143740 |
| LOTUS | LTS0232302 |
| wikiData | Q105329346 |