[(1R,3R)-1-[(2E,4E)-hexa-2,4-dienyl]-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9S,11E,13E)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate
| Internal ID | 3265f25f-365c-49ed-b6bb-dd310ec65973 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [(1R,3R)-1-[(2E,4E)-hexa-2,4-dienyl]-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9S,11E,13E)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b5-3+,6-4+,15-7+,16-8+/t37-,38+,41-,42-/m1/s1 |
| InChI Key | PYYRTLQGPPHIPM-KNMVGDLYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H62O18S6 |
| Molecular Weight | 1047.30 g/mol |
| Exact Mass | 1046.2260422 g/mol |
| Topological Polar Surface Area (TPSA) | 379.00 Ų |
| XlogP | 9.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3R)-1-[(2E,4E)-hexa-2,4-dienyl]-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9S,11E,13E)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/e72fc3a0-854e-11ee-b9a3-e58d314c5e1c.jpg "2D Structure of [(1R,3R)-1-[(2E,4E)-hexa-2,4-dienyl]-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9S,11E,13E)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.28% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.29% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.91% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.14% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.56% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.32% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.29% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.07% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.82% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.11% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.77% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.23% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.47% | 97.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.80% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.44% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185713 |
| LOTUS | LTS0168557 |
| wikiData | Q105216883 |