[(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate
| Internal ID | f4c4ae98-d92e-4d82-a6cf-64618aba6df3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC1C(=O)C(C2C3C(CCC(=CCCC(=C)C3OC2O1)C)C(C)C)OC(=O)C=C(C)C |
| SMILES (Isomeric) | C[C@@H]1C(=O)[C@@H]([C@H]2[C@@H]3[C@H](CC/C(=C/CCC(=C)[C@@H]3O[C@@H]2O1)/C)C(C)C)OC(=O)C=C(C)C |
| InChI | InChI=1S/C26H38O5/c1-14(2)13-20(27)30-25-22-21-19(15(3)4)12-11-16(5)9-8-10-17(6)24(21)31-26(22)29-18(7)23(25)28/h9,13,15,18-19,21-22,24-26H,6,8,10-12H2,1-5,7H3/b16-9+/t18-,19-,21+,22-,24+,25-,26+/m1/s1 |
| InChI Key | JRRSUVCGCJXBHH-CJGLEZRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O5 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/63313540-85a4-11ee-9178-ddf7331cd25d.jpg "2D Structure of [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.58% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.06% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.78% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.23% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.24% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.96% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.58% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.61% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.21% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.76% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.58% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.11% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.66% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.80% | 91.07% |
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.
| Ligularia kanaitzensis |
| Ligularia lamarum |
| Pittosporum tobira |
| PubChem | 162890538 |
| LOTUS | LTS0113139 |
| wikiData | Q105216528 |