[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate
| Internal ID | 1963bfa1-a44e-4d2b-8fcb-1f9853027611 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-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)(C)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)(C)O)O)C |
| InChI | InChI=1S/C36H60O7/c1-20(2)16-28(38)43-27-12-13-33(7)24-11-14-35-19-36(35,34(24,8)26(37)18-25(33)31(27,3)4)15-10-22(35)21-17-23(42-30(21)41-9)29(39)32(5,6)40/h20-27,29-30,37,39-40H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26+,27+,29-,30-,33+,34-,35+,36+/m0/s1 |
| InChI Key | YUOHVPKPBAEEQI-SEHHVAQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O7 |
| Molecular Weight | 604.90 g/mol |
| Exact Mass | 604.43390425 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-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/2023/11/3eff43e0-852e-11ee-8860-0b9130863e99.jpg "2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-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 | 99.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.86% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.46% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.28% | 98.10% |
| CHEMBL204 | P00734 | Thrombin | 93.16% | 96.01% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.74% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.80% | 89.05% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.19% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.01% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.79% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.49% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.32% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.79% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.42% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.89% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.10% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.44% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.97% | 82.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.92% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.63% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 85.48% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.70% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.42% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.25% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.97% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.96% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.74% | 91.07% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.19% | 99.35% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.83% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.12% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.04% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.03% | 95.71% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.66% | 97.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.40% | 97.21% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.37% | 97.28% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.08% | 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 | 11642917 |
| LOTUS | LTS0095686 |
| wikiData | Q105364265 |