(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
| Internal ID | 21d45685-8646-4e68-8e5f-ceab436c19a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| SMILES (Canonical) | CCC(C)C(=O)C12C3=C(C(=O)C(C1=O)(CC(C2(CCC(O3)C(C)(C)O)C)CC=C(C)C)CC=C(C)C)CC=C(C)C |
| SMILES (Isomeric) | CCC(C)C(=O)[C@]12C3=C(C(=O)[C@](C1=O)(C[C@@H]([C@]2(CC[C@H](O3)C(C)(C)O)C)CC=C(C)C)CC=C(C)C)CC=C(C)C |
| InChI | InChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1 |
| InChI Key | ZZLKTEYLJWEXBS-DPAIRFDSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H54O5 |
| Molecular Weight | 566.80 g/mol |
| Exact Mass | 566.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 8.30 |
| BDBM50090185 |
![2D Structure of (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4de09840-85c0-11ee-adc8-3d74b1d36bb0.jpg "2D Structure of (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.70% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.12% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.79% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.72% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.68% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.24% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.00% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.85% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.65% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.35% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.70% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.41% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.91% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.15% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.03% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.57% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.02% | 97.14% |
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.
| Hypericum henryi |
| PubChem | 122178952 |
| LOTUS | LTS0116170 |
| wikiData | Q105386892 |