2-[4-[(4S,5S,8S,9R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.04,9]tetradec-1-ene-5-carbonyl]oxyphenyl]ethanesulfonic acid
| Internal ID | 62d340ca-4544-4419-a341-c976d896e685 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | 2-[4-[(4S,5S,8S,9R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.04,9]tetradec-1-ene-5-carbonyl]oxyphenyl]ethanesulfonic acid |
| SMILES (Canonical) | CC12CCC3=CCC(C1CC(C3)(C)CCO)C(CC2)(C)C(=O)OC4=CC=C(C=C4)CCS(=O)(=O)O |
| SMILES (Isomeric) | C[C@@]12CCC3=CC[C@@H]([C@H]1C[C@@](C3)(C)CCO)[C@@](CC2)(C)C(=O)OC4=CC=C(C=C4)CCS(=O)(=O)O |
| InChI | InChI=1S/C28H40O6S/c1-26(15-16-29)18-21-6-9-23-24(19-26)27(2,12-10-21)13-14-28(23,3)25(30)34-22-7-4-20(5-8-22)11-17-35(31,32)33/h4-8,23-24,29H,9-19H2,1-3H3,(H,31,32,33)/t23-,24+,26-,27-,28-/m0/s1 |
| InChI Key | AGDJVWIKQKSRIG-JOMDOPAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O6S |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.25456017 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of 2-[4-[(4S,5S,8S,9R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.04,9]tetradec-1-ene-5-carbonyl]oxyphenyl]ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/af6c7c60-8569-11ee-a4a2-3955b99796fc.jpg "2D Structure of 2-[4-[(4S,5S,8S,9R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.04,9]tetradec-1-ene-5-carbonyl]oxyphenyl]ethanesulfonic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.79% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.74% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.96% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.74% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.98% | 95.93% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 88.20% | 98.44% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.23% | 89.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.45% | 91.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.10% | 98.59% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.66% | 86.92% |
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX | 85.58% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.22% | 92.51% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.75% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.70% | 96.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.60% | 95.83% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.45% | 94.00% |
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.
To see more specific details click the taxa you are interested in.
| Pelargonium reniforme |
| PubChem | 163103353 |
| LOTUS | LTS0232176 |
| wikiData | Q104911712 |