Panosialin A
| Internal ID | 665a5ce9-df33-4854-821e-b4233e92162f |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [3-(13-methyltetradecyl)-5-sulfooxyphenyl] hydrogen sulfate |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)OS(=O)(=O)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)OS(=O)(=O)O |
| InChI | InChI=1S/C21H36O8S2/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-15-20(28-30(22,23)24)17-21(16-19)29-31(25,26)27/h15-18H,3-14H2,1-2H3,(H,22,23,24)(H,25,26,27) |
| InChI Key | NGWLEVXPPLCHNC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H36O8S2 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.18516045 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| CHEMBL3598186 |
| SCHEMBL11173196 |
| [3-(13-methyltetradecyl)-5-sulfooxyphenyl] hydrogen sulfate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9369 | 93.69% |
| Caco-2 | - | 0.6430 | 64.30% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6404 | 64.04% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9462 | 94.62% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6694 | 66.94% |
| P-glycoprotein inhibitior | + | 0.5869 | 58.69% |
| P-glycoprotein substrate | - | 0.7758 | 77.58% |
| CYP3A4 substrate | + | 0.5093 | 50.93% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7443 | 74.43% |
| CYP3A4 inhibition | - | 0.9441 | 94.41% |
| CYP2C9 inhibition | - | 0.8240 | 82.40% |
| CYP2C19 inhibition | - | 0.7472 | 74.72% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.7870 | 78.70% |
| CYP2C8 inhibition | - | 0.9284 | 92.84% |
| CYP inhibitory promiscuity | - | 0.8749 | 87.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7061 | 70.61% |
| Carcinogenicity (trinary) | Non-required | 0.6801 | 68.01% |
| Eye corrosion | - | 0.8144 | 81.44% |
| Eye irritation | - | 0.6911 | 69.11% |
| Skin irritation | - | 0.6907 | 69.07% |
| Skin corrosion | - | 0.5680 | 56.80% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7789 | 77.89% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | + | 0.5133 | 51.33% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6169 | 61.69% |
| Acute Oral Toxicity (c) | III | 0.7448 | 74.48% |
| Estrogen receptor binding | + | 0.6165 | 61.65% |
| Androgen receptor binding | - | 0.5175 | 51.75% |
| Thyroid receptor binding | - | 0.5837 | 58.37% |
| Glucocorticoid receptor binding | - | 0.6210 | 62.10% |
| Aromatase binding | - | 0.6626 | 66.26% |
| PPAR gamma | + | 0.6413 | 64.13% |
| Honey bee toxicity | - | 0.9121 | 91.21% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5187 | 51.87% |
| 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 | 97.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.75% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.44% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.64% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.53% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.53% | 93.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.48% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.47% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.45% | 97.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.47% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.07% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10459468 |
| LOTUS | LTS0154905 |
| wikiData | Q104172500 |