[2-[(2,5,5,8a-Tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-6-hydroxy-4-(hydroxymethyl)phenyl] hydrogen sulfate
| Internal ID | 0889d122-66be-4065-b57e-f6a99aeab583 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [2-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-6-hydroxy-4-(hydroxymethyl)phenyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6S/c1-14-6-7-19-21(2,3)8-5-9-22(19,4)17(14)12-16-10-15(13-23)11-18(24)20(16)28-29(25,26)27/h10-11,19,23-24H,5-9,12-13H2,1-4H3,(H,25,26,27) |
| InChI Key | ILWBTSYVQZWXFP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O6S |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.19195991 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [2-[(2,5,5,8a-Tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-6-hydroxy-4-(hydroxymethyl)phenyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/7afec1d0-86e8-11ee-bab0-a962119431b9.jpg "2D Structure of [2-[(2,5,5,8a-Tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-6-hydroxy-4-(hydroxymethyl)phenyl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.05% | 93.99% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.47% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.87% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.05% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.00% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.94% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.19% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.18% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.10% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.84% | 97.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.84% | 94.73% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.32% | 99.18% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.18% | 95.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.96% | 96.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.71% | 96.38% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.45% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.60% | 92.94% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.55% | 96.09% |
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.
| There are no matching plants. |
| PubChem | 73816784 |
| LOTUS | LTS0225456 |
| wikiData | Q105115506 |