[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S,2S)-1,3-dihydroxy-2-methoxy-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 | c6497d9e-d48b-411f-aa2c-51daaa4c314c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S,2S)-1,3-dihydroxy-2-methoxy-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)(CO)OC)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)OC)O)C |
| InChI | InChI=1S/C37H62O8/c1-21(2)16-29(40)45-28-12-13-33(5)25-11-14-36-19-37(36,35(25,7)27(39)18-26(33)32(28,3)4)15-10-23(36)22-17-24(44-31(22)42-8)30(41)34(6,20-38)43-9/h21-28,30-31,38-39,41H,10-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28+,30-,31+,33+,34-,35-,36+,37+/m0/s1 |
| InChI Key | BEZYUJKWEKDPAC-JWZLIDDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H62O8 |
| Molecular Weight | 634.90 g/mol |
| Exact Mass | 634.44446893 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S,2S)-1,3-dihydroxy-2-methoxy-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/2023/11/673be370-8752-11ee-a41d-158f19b1e5e0.jpg "2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S,2S)-1,3-dihydroxy-2-methoxy-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 | 98.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.51% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.07% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.42% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.03% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.96% | 98.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.91% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.43% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.84% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.67% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.84% | 96.47% |
| CHEMBL204 | P00734 | Thrombin | 88.79% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.51% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.16% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.64% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.26% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.97% | 82.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.47% | 89.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.31% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.92% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.91% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.82% | 96.21% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.81% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.73% | 96.43% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.53% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.20% | 94.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.14% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.93% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.93% | 97.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.30% | 91.07% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.71% | 98.57% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.70% | 93.18% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.41% | 91.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.35% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.18% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
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 | 163004694 |
| LOTUS | LTS0234105 |
| wikiData | Q104933833 |