panosialin wD
| Internal ID | 4acd3d23-b8c8-4251-af66-ad9df555b05b |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [3-hydroxy-5-(11-methyltetradecyl)phenyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H36O5S/c1-3-12-18(2)13-10-8-6-4-5-7-9-11-14-19-15-20(22)17-21(16-19)26-27(23,24)25/h15-18,22H,3-14H2,1-2H3,(H,23,24,25) |
| InChI Key | DTKXGPUQRVDFCG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H36O5S |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.22834542 g/mol |
| Topological Polar Surface Area (TPSA) | 92.20 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9369 | 93.69% |
| Caco-2 | + | 0.5058 | 50.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5826 | 58.26% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5765 | 57.65% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6532 | 65.32% |
| CYP3A4 substrate | + | 0.5620 | 56.20% |
| CYP2C9 substrate | + | 0.5641 | 56.41% |
| CYP2D6 substrate | - | 0.7297 | 72.97% |
| CYP3A4 inhibition | - | 0.9197 | 91.97% |
| CYP2C9 inhibition | - | 0.8097 | 80.97% |
| CYP2C19 inhibition | - | 0.7289 | 72.89% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | - | 0.7622 | 76.22% |
| CYP2C8 inhibition | - | 0.7257 | 72.57% |
| CYP inhibitory promiscuity | - | 0.7823 | 78.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6661 | 66.61% |
| Carcinogenicity (trinary) | Non-required | 0.6760 | 67.60% |
| Eye corrosion | - | 0.8298 | 82.98% |
| Eye irritation | - | 0.7123 | 71.23% |
| Skin irritation | - | 0.6501 | 65.01% |
| Skin corrosion | - | 0.5421 | 54.21% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7444 | 74.44% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6676 | 66.76% |
| skin sensitisation | + | 0.5661 | 56.61% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5226 | 52.26% |
| Acute Oral Toxicity (c) | III | 0.7344 | 73.44% |
| Estrogen receptor binding | + | 0.6704 | 67.04% |
| Androgen receptor binding | - | 0.5612 | 56.12% |
| Thyroid receptor binding | + | 0.5725 | 57.25% |
| Glucocorticoid receptor binding | + | 0.5881 | 58.81% |
| Aromatase binding | - | 0.6176 | 61.76% |
| PPAR gamma | + | 0.5359 | 53.59% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5637 | 56.37% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.06% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.17% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.30% | 85.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.25% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.07% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.70% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.15% | 92.68% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.38% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.30% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.65% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.50% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.42% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.96% | 97.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.40% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.71% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.49% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.16% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139588665 |
| LOTUS | LTS0247311 |
| wikiData | Q103818692 |