[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
| Internal ID | 2debfcd8-ad5a-4f97-bf5e-4df59093d043 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 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)CO)O)OC(=O)C)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)CO)O)OC(=O)C)O)C |
| InChI | InChI=1S/C40H66O12/c1-20(16-24(44)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(49-21(2)42)35(4,5)27(37)17-29(38(26,40)9)52-34-31(46)32(50-22(3)43)30(45)25(18-41)51-34/h20,23-34,41,44-48H,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 | RVLZXAPHPWBNFL-MCYATKMZSA-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 | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/627c60e0-8461-11ee-a9d2-3d4b3673c757.jpg "2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 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 | 99.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.88% | 98.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.67% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.54% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.19% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.02% | 97.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.13% | 89.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.51% | 97.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.22% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.89% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.63% | 96.47% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.20% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.39% | 95.36% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.93% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.68% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.16% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 86.97% | 97.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.88% | 92.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.82% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.72% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.25% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.08% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.05% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.01% | 97.29% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.72% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.35% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.25% | 92.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.18% | 95.58% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.72% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.67% | 95.93% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.06% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.91% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.99% | 91.19% |
| CHEMBL268 | P43235 | Cathepsin K | 81.03% | 96.85% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.94% | 97.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.14% | 93.56% |
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 | 10556944 |
| LOTUS | LTS0125278 |
| wikiData | Q105246108 |