[3,4,5-Triacetyloxy-6-[[7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate
| Internal ID | 372c578e-2b63-4ad0-a956-242ded4ecb24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3,4,5-triacetyloxy-6-[[7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C(C)CCC(=C)C(C)C)C |
| SMILES (Isomeric) | CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C(C)CCC(=C)C(C)C)C |
| InChI | InChI=1S/C44H68O10/c1-24(2)25(3)12-13-26(4)32-16-18-42(11)36-15-14-33-27(5)34(17-19-43(33)23-44(36,43)21-20-41(32,42)10)53-40-39(52-31(9)48)38(51-30(8)47)37(50-29(7)46)35(54-40)22-49-28(6)45/h24,26-27,32-40H,3,12-23H2,1-2,4-11H3 |
| InChI Key | LAVUZVQCPJCUEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H68O10 |
| Molecular Weight | 757.00 g/mol |
| Exact Mass | 756.48124836 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 10.10 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Triacetyloxy-6-[[7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/00dc1f70-85c9-11ee-bca5-9ff4788f3659.jpg "2D Structure of [3,4,5-Triacetyloxy-6-[[7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-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 | 99.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.61% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.46% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.53% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.27% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.75% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.73% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.72% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.89% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.84% | 92.62% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.99% | 95.58% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.76% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.54% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.54% | 97.79% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.25% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.23% | 96.95% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.65% | 99.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.25% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 84.21% | 96.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.90% | 97.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.41% | 95.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.30% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.78% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.69% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.77% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.36% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.17% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.16% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.05% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.94% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
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.
| Cedrela odorata |
| PubChem | 162820163 |
| LOTUS | LTS0112271 |
| wikiData | Q104170772 |