[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-[(2S,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | e37cebe3-66b1-4be7-b5a1-0b2e3c289465 |
| 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-2,6,6,10-tetramethyl-15-[(2S,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-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(C(C(C)(C)O)O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(C5(C)C)OC(=O)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C |
| SMILES (Isomeric) | C[C@@H](C[C@@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C |
| InChI | InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24-,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1 |
| InChI Key | LWBFDADHSVYUPS-MCFKJYMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H66O12 |
| Molecular Weight | 738.90 g/mol |
| Exact Mass | 738.45542754 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 4.00 |
| 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-2,6,6,10-tetramethyl-15-[(2S,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-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/2023/11/2e8fbb80-86ba-11ee-b0a4-e52a6a0152a6.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-[(2S,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.74% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.97% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.90% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.35% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.26% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.56% | 97.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.16% | 85.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.34% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.51% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.49% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.17% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.17% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 88.42% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.98% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.64% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 87.59% | 92.78% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.31% | 95.58% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.24% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.13% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.30% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.31% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.12% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.03% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.00% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.81% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.59% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.01% | 97.79% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.97% | 99.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.14% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.04% | 96.38% |
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 | 162954109 |
| LOTUS | LTS0196870 |
| wikiData | Q105158172 |