[3-Hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
| Internal ID | aebfc7c5-d723-48e9-99f6-cc1bacafa1bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [3-hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(=C)C)O)C)C |
| SMILES (Isomeric) | CC(=CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(=C)C)O)C)C |
| InChI | InChI=1S/C36H56O6/c1-20(2)16-29(38)42-28-12-13-33(7)25-11-14-35-19-36(35,34(25,8)27(37)18-26(33)32(28,5)6)15-10-23(35)22-17-24(30(39)21(3)4)41-31(22)40-9/h16,22-28,30-31,37,39H,3,10-15,17-19H2,1-2,4-9H3 |
| InChI Key | VPWHAUFGDJELAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O6 |
| Molecular Weight | 584.80 g/mol |
| Exact Mass | 584.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3e267f60-843a-11ee-9447-bd0495ab67fa.jpg "2D Structure of [3-Hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 98.37% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.76% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.40% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.26% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.86% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.65% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.35% | 98.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.10% | 97.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.96% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.17% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.57% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.67% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.57% | 89.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.86% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.71% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.97% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.68% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.68% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.88% | 97.47% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 82.79% | 92.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.76% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.57% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.25% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.22% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.87% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.77% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.52% | 94.33% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.91% | 80.96% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.55% | 91.03% |
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.
| Toona sinensis |
| PubChem | 73003049 |
| LOTUS | LTS0110723 |
| wikiData | Q105291060 |