[(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-methylbut-2-enoate
| Internal ID | 05f16a26-8acc-4870-86ad-37ae4a4e32ba |
| 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-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(C)(C)O)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)O)O)C)C |
| InChI | InChI=1S/C36H58O7/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/h16,21-27,29-30,37,39-40H,10-15,17-19H2,1-9H3/t21-,22-,23+,24+,25-,26+,27+,29-,30-,33+,34-,35+,36+/m0/s1 |
| InChI Key | BNVNSWMSEIZYOU-SEHHVAQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O7 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.41825418 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.80 |
| 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-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/849741e0-870f-11ee-9551-a552dc0945b7.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-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 | 98.51% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 97.54% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.93% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.09% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.68% | 98.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.59% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.68% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.56% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.03% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.95% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.92% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.50% | 96.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.71% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.30% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.62% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.31% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.84% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.66% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.70% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.19% | 97.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.18% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.14% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.35% | 100.00% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 84.02% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.72% | 98.03% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.61% | 97.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.07% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.51% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.40% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.74% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.92% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.71% | 97.28% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.47% | 100.00% |
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 | 11599702 |
| LOTUS | LTS0175449 |
| wikiData | Q104939048 |