[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 3ef78484-280c-4fff-b229-7c98d2848eb8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(CC(C1C(O1)(C)C)O)C2CCC34C2(C3)CCC5C4(C(CC6C5(CCC(C6(C)C)OC(=O)C)C)OC7C(C(C(C(O7)COC(=O)C)O)O)O)C |
| SMILES (Isomeric) | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)[C@@H]2CC[C@@]34[C@@]2(C3)CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(CC[C@H](C6(C)C)OC(=O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)C |
| InChI | InChI=1S/C40H64O11/c1-20(16-24(43)33-36(6,7)51-33)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(48-22(3)42)35(4,5)27(37)17-29(38(26,40)9)50-34-32(46)31(45)30(44)25(49-34)18-47-21(2)41/h20,23-34,43-46H,10-19H2,1-9H3/t20-,23+,24+,25-,26-,27+,28-,29-,30-,31+,32-,33-,34+,37-,38+,39-,40-/m1/s1 |
| InChI Key | BWLUFHQYKRKBLP-QQMWFVBVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H64O11 |
| Molecular Weight | 720.90 g/mol |
| Exact Mass | 720.44486285 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/36ccc410-8697-11ee-8cf7-57799a029cd3.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.65% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.13% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.65% | 98.10% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 93.38% | 97.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.58% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.17% | 95.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.13% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.13% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.93% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.88% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.98% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.95% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.28% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.83% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.61% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.95% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.74% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.70% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.02% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.90% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.90% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.42% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.27% | 82.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.05% | 95.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.49% | 95.93% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.71% | 92.78% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.60% | 99.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.11% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.00% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.86% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 80.59% | 96.85% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.03% | 97.14% |
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.
| Dysoxylum cumingianum |
| PubChem | 163014639 |
| LOTUS | LTS0043814 |
| wikiData | Q104947369 |