[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2S,3S,5R)-2-methoxy-5-[(1S,2S)-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-methylbutanoate
| Internal ID | 6eebc3f3-a815-4679-9600-b750aa62e4d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2S,3S,5R)-2-methoxy-5-[(1S,2S)-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-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(C)(CO)O)O)C |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]45C[C@@]4([C@@]3([C@@H](C[C@H]2C1(C)C)O)C)CC[C@H]5[C@@H]6C[C@@H](O[C@@H]6OC)[C@@H]([C@](C)(CO)O)O)C |
| InChI | InChI=1S/C36H60O8/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/h20-27,29-30,37-38,40-41H,9-19H2,1-8H3/t21-,22-,23+,24+,25-,26+,27-,29-,30-,32+,33-,34-,35+,36+/m0/s1 |
| InChI Key | GSLZTOKNJMDUMN-BCLLHMCASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O8 |
| Molecular Weight | 620.90 g/mol |
| Exact Mass | 620.42881887 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2S,3S,5R)-2-methoxy-5-[(1S,2S)-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-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/89c798d0-864e-11ee-91db-79fd1c62c432.jpg "2D Structure of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2S,3S,5R)-2-methoxy-5-[(1S,2S)-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-methylbutanoate")
| 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 | 99.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 97.02% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.71% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.92% | 85.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.72% | 98.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.80% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.03% | 89.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.92% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.37% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.19% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.57% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.80% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.05% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.63% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.97% | 89.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.39% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.38% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.24% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.10% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.80% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.83% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.34% | 91.07% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.95% | 99.35% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.89% | 96.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.73% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.63% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.38% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.35% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.06% | 94.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.99% | 91.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.63% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.44% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.00% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.67% | 99.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.32% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.69% | 96.43% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 81.19% | 92.86% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.16% | 97.47% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.68% | 98.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.53% | 95.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.06% | 93.18% |
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 | 162884392 |
| LOTUS | LTS0108461 |
| wikiData | Q105017318 |