[(1R,2R,4S,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
| Internal ID | baa5bce3-5ec0-4adf-81e3-44765cfd5d4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,4S,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(OC5CC(C(=C5C4(C3O)C)C)C6=COC=C6)OC)C)C)OC(=O)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4C[C@H](O[C@H]5C[C@H](C(=C5[C@@]4([C@@H]3O)C)C)C6=COC=C6)OC)C)C)OC(=O)C |
| InChI | InChI=1S/C34H46O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23-13-26(38-8)42-22-12-21(20-10-11-39-15-20)18(3)27(22)34(23,7)30(28)36/h9-11,15,21-26,28-30,36H,12-14,16H2,1-8H3/b17-9+/t21-,22+,23-,24-,25+,26+,28-,29+,30-,32-,33+,34-/m1/s1 |
| InChI Key | XDLKVPLICUIRQM-KWNZVEQRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H46O9 |
| Molecular Weight | 598.70 g/mol |
| Exact Mass | 598.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/86cd4060-813f-11ee-a234-d7cb61d99f20.jpg "2D Structure of [(1R,2R,4S,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate")
| 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 | 97.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.92% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.52% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.42% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.36% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.62% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.18% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.03% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.62% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.53% | 93.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.37% | 97.36% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.73% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.26% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.78% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.93% | 96.00% |
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.
| Melia azedarach |
| Munronia pinnata |
| PubChem | 100982989 |
| LOTUS | LTS0178426 |
| wikiData | Q105325805 |