(1S,5S,6R)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
| Internal ID | 09de28e4-c458-4c71-8fc4-2c2797ed31dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,5S,6R)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione |
| SMILES (Canonical) | CC(C)C(=O)C1=C(C2(C(CC(C1=O)(C2=O)CC=C(C)C)C(C)(C)O)C)O |
| SMILES (Isomeric) | CC(C)C(=O)C1=C([C@@]2([C@@H](C[C@](C1=O)(C2=O)CC=C(C)C)C(C)(C)O)C)O |
| InChI | InChI=1S/C21H30O5/c1-11(2)8-9-21-10-13(19(5,6)26)20(7,18(21)25)16(23)14(17(21)24)15(22)12(3)4/h8,12-13,23,26H,9-10H2,1-7H3/t13-,20-,21+/m0/s1 |
| InChI Key | DEOWOVIYMYREDM-SKOKVVANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (1S,5S,6R)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c519b130-8695-11ee-9ba2-f90bebd3b5c1.jpg "2D Structure of (1S,5S,6R)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione")
| 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 | 98.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.70% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.34% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.04% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.76% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.32% | 89.34% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.39% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.50% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.37% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.06% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.05% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.53% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.43% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.01% | 96.90% |
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.
| Arabidopsis thaliana |
| Hypericum papuanum |
| PubChem | 135903343 |
| LOTUS | LTS0043841 |
| wikiData | Q105245740 |