[6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate
| Internal ID | 5714d532-ea9d-4ff9-a06b-bbdcbe7d1996 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CC3=CC(=C(C(=C3OS(=O)(=O)O)C=O)O)O)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC3=CC(=C(C(=C3OS(=O)(=O)O)C=O)O)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C22H30O7S/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28/h6,11-12,16,18,24-25H,5,7-10H2,1-4H3,(H,26,27,28)/t16-,18-,22+/m0/s1 |
| InChI Key | IYLWUGSBDUOIDL-SGXKBVARSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O7S |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.17122447 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/c5d83b60-862f-11ee-acf5-335253a85680.jpg "2D Structure of [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] 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 | 98.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.29% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.27% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.18% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.83% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.24% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.28% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.37% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.35% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.29% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.12% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.65% | 95.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.60% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.23% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.45% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.31% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.27% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.11% | 97.09% |
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 | 44566741 |
| LOTUS | LTS0089301 |
| wikiData | Q105122812 |