methyl 2-[(1S,5R,6R,10R,13S,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-2(11)-en-16-yl]acetate
| Internal ID | 7f7a6d21-ee1d-4058-8366-63683255a5f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[(1S,5R,6R,10R,13S,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-2(11)-en-16-yl]acetate |
| SMILES (Canonical) | CC(=O)OC1C2CC3=C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]2CC3=C(CC[C@@]4([C@@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C |
| InChI | InChI=1S/C29H36O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10,14,18,20-21,25-26H,7,9,11-13H2,1-6H3/t18-,20-,21+,25+,26-,28-,29-/m1/s1 |
| InChI Key | IIBRVPPTWRCTLW-QYOGOUGOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O8 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,5R,6R,10R,13S,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-2(11)-en-16-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f75ce9b0-86dc-11ee-a902-617d1904aeaa.jpg "2D Structure of methyl 2-[(1S,5R,6R,10R,13S,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-2(11)-en-16-yl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.75% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.94% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.55% | 83.82% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.20% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.49% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.29% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.21% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.81% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.08% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.73% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.41% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.28% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.17% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.06% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
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 | 162901604 |
| LOTUS | LTS0051751 |
| wikiData | Q105113391 |