[3,4,15-Triacetyloxy-17-(acetyloxymethyl)-2,6,14-trimethyl-11,16-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl] 2-methylbutanoate
| Internal ID | a414d7d1-cfe6-4f08-955f-01fe3a8f4e6d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | [3,4,15-triacetyloxy-17-(acetyloxymethyl)-2,6,14-trimethyl-11,16-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C(C(=O)C3C2(C(CC4C3(C(C(CC4C)OC(=O)C)OC(=O)C)C)OC1=O)COC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C(C(C(=O)C3C2(C(CC4C3(C(C(CC4C)OC(=O)C)OC(=O)C)C)OC1=O)COC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C33H46O13/c1-10-14(2)30(39)46-27-24-16(4)26(43-19(7)36)25(38)28-32(9)21(12-23(45-31(27)40)33(24,28)13-41-17(5)34)15(3)11-22(42-18(6)35)29(32)44-20(8)37/h14-16,21-24,26-29H,10-13H2,1-9H3 |
| InChI Key | WXUOAHAGOPIJCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H46O13 |
| Molecular Weight | 650.70 g/mol |
| Exact Mass | 650.29384152 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [3,4,15-Triacetyloxy-17-(acetyloxymethyl)-2,6,14-trimethyl-11,16-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5e505700-87a3-11ee-922c-b780c309377a.jpg "2D Structure of [3,4,15-Triacetyloxy-17-(acetyloxymethyl)-2,6,14-trimethyl-11,16-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl] 2-methylbutanoate")
| 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 | 99.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.58% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.84% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.36% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.03% | 96.77% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.95% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.60% | 95.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.36% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.51% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.72% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.89% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.78% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.32% | 96.61% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.32% | 82.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.13% | 94.00% |
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.
| Ailanthus excelsus |
| PubChem | 22298380 |
| LOTUS | LTS0079229 |
| wikiData | Q105314968 |