[3-[5-Acetyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
| Internal ID | 3edd14af-a3c9-49b5-8bf2-2480c396488c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3-[5-acetyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(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)OC(=O)C)O)O)C |
| SMILES (Isomeric) | 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)OC(=O)C)O)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)30(45)32(50-22(3)43)25(18-41)51-34/h20,23-34,41,44-48H,10-19H2,1-9H3 |
| InChI Key | ORSAQZNKGQGVFO-UHFFFAOYSA-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 [3-[5-Acetyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(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/e6d4f050-8604-11ee-a0af-4fef9520c2b7.jpg "2D Structure of [3-[5-Acetyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(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 | 99.20% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.72% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.14% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 93.38% | 97.47% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.13% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.99% | 98.75% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.00% | 95.58% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.50% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.08% | 89.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.78% | 98.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.45% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.27% | 96.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.15% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.95% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.89% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.68% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.05% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.93% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 87.64% | 92.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.38% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.24% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.12% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.97% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.56% | 82.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.45% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.36% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.29% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.86% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.54% | 95.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.04% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.66% | 93.04% |
| CHEMBL268 | P43235 | Cathepsin K | 83.51% | 96.85% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.39% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.34% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.92% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.75% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.41% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.30% | 91.03% |
| 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 | 85165665 |
| LOTUS | LTS0076022 |
| wikiData | Q105198413 |