[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-hydroxy-15-[(2S,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-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 | 59a23266-1830-4d86-b45a-bd9711216dba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-hydroxy-15-[(2S,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-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)OC)O)C)C |
| SMILES (Isomeric) | CC(=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)(C)OC)O)C)C |
| InChI | InChI=1S/C37H60O7/c1-21(2)17-29(39)44-28-13-14-34(7)25-12-15-36-20-37(36,35(25,8)27(38)19-26(34)32(28,3)4)16-11-23(36)22-18-24(43-31(22)41-9)30(40)33(5,6)42-10/h17,22-28,30-31,38,40H,11-16,18-20H2,1-10H3/t22-,23-,24+,25+,26-,27+,28+,30-,31-,34+,35-,36+,37+/m0/s1 |
| InChI Key | JUEKOSOQMCJFER-YXPAMORASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60O7 |
| Molecular Weight | 616.90 g/mol |
| Exact Mass | 616.43390425 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-hydroxy-15-[(2S,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-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/c23fcf10-8647-11ee-9f59-bbfb106db7f7.jpg "2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-hydroxy-15-[(2S,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-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 | 99.38% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.40% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.60% | 95.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.17% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.87% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.41% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.21% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.96% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.90% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.34% | 91.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.62% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.43% | 89.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.27% | 89.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.26% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.14% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.97% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.62% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.53% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.98% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.90% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.59% | 91.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.06% | 98.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.62% | 92.62% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.05% | 97.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.67% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.46% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.51% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.48% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.45% | 94.33% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 81.23% | 92.86% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.61% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.59% | 96.47% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.38% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.17% | 90.24% |
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 | 163002395 |
| LOTUS | LTS0115876 |
| wikiData | Q105135186 |