[3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
| Internal ID | cf3e6501-87d9-430d-ab26-7a08dc4736fa |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate |
| SMILES (Canonical) | CCCCCCCCC(C(CCCCCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)O)O)O |
| InChI | InChI=1S/C31H56O7S/c1-2-3-4-5-16-19-22-30(33)31(34)23-20-17-14-12-10-8-6-7-9-11-13-15-18-21-27-24-28(32)26-29(25-27)38-39(35,36)37/h24-26,30-34H,2-23H2,1H3,(H,35,36,37)/t30-,31-/m1/s1 |
| InChI Key | WCKTYVLAIUWOQF-FIRIVFDPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H56O7S |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.37467529 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 8.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of [3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/3-16r17r-1617-dihydroxypentacosyl-5-hydroxyphenyl-hydrogen-sulfate.jpg "2D Structure of [3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9102 | 91.02% |
| Caco-2 | - | 0.8000 | 80.00% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6104 | 61.04% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5069 | 50.69% |
| P-glycoprotein inhibitior | + | 0.5769 | 57.69% |
| P-glycoprotein substrate | - | 0.6788 | 67.88% |
| CYP3A4 substrate | + | 0.5779 | 57.79% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.7288 | 72.88% |
| CYP3A4 inhibition | - | 0.9369 | 93.69% |
| CYP2C9 inhibition | - | 0.8282 | 82.82% |
| CYP2C19 inhibition | - | 0.7515 | 75.15% |
| CYP2D6 inhibition | - | 0.8801 | 88.01% |
| CYP1A2 inhibition | - | 0.7532 | 75.32% |
| CYP2C8 inhibition | - | 0.6255 | 62.55% |
| CYP inhibitory promiscuity | - | 0.9342 | 93.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5769 | 57.69% |
| Carcinogenicity (trinary) | Non-required | 0.6455 | 64.55% |
| Eye corrosion | - | 0.9115 | 91.15% |
| Eye irritation | - | 0.8036 | 80.36% |
| Skin irritation | - | 0.6837 | 68.37% |
| Skin corrosion | - | 0.6708 | 67.08% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4860 | 48.60% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6033 | 60.33% |
| skin sensitisation | - | 0.6323 | 63.23% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5455 | 54.55% |
| Acute Oral Toxicity (c) | III | 0.7164 | 71.64% |
| Estrogen receptor binding | + | 0.6981 | 69.81% |
| Androgen receptor binding | + | 0.6406 | 64.06% |
| Thyroid receptor binding | - | 0.6310 | 63.10% |
| Glucocorticoid receptor binding | - | 0.5561 | 55.61% |
| Aromatase binding | - | 0.5811 | 58.11% |
| PPAR gamma | - | 0.6014 | 60.14% |
| Honey bee toxicity | - | 0.9090 | 90.90% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6836 | 68.36% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 99.37% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.37% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.65% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.12% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 94.16% | 92.68% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.16% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.91% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.34% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.91% | 85.31% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.80% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.62% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.32% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.65% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.90% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.80% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.52% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.40% | 93.18% |
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compound!
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| PubChem | 162986740 |
| LOTUS | LTS0001046 |
| wikiData | Q105301846 |