[3-Hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-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 | fd914f3d-277a-4de6-8203-6e06c6a0e0f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [3-hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-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)(CO)O)O)C)C |
| SMILES (Isomeric) | CC(=CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(C)(CO)O)O)C)C |
| InChI | InChI=1S/C36H58O8/c1-20(2)15-28(39)44-27-11-12-32(5)24-10-13-35-18-36(35,34(24,7)26(38)17-25(32)31(27,3)4)14-9-22(35)21-16-23(43-30(21)42-8)29(40)33(6,41)19-37/h15,21-27,29-30,37-38,40-41H,9-14,16-19H2,1-8H3 |
| InChI Key | HJLXIEMILCSVEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O8 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.41316880 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-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/2023/11/87192800-85ce-11ee-97cc-91a23c429b90.jpg "2D Structure of [3-Hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.17% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 98.62% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.85% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.95% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.64% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.33% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.18% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.09% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.92% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.78% | 89.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.82% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.66% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.78% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.68% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.47% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.33% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.38% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.19% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.17% | 91.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.91% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.31% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.48% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.38% | 99.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.14% | 97.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.64% | 94.33% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 84.53% | 92.86% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.48% | 97.47% |
| CHEMBL5028 | O14672 | ADAM10 | 84.43% | 97.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.33% | 99.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.25% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.80% | 98.95% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.40% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.35% | 92.62% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.80% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.04% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.90% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.65% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.56% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.41% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.33% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.05% | 96.77% |
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 | 73017539 |
| LOTUS | LTS0169951 |
| wikiData | Q105029325 |