[(1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 8bc4bef1-0ccb-41c9-a61c-83462f7a06da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(CC(O2)(C(=CC3C1C(=C)C(=O)O3)CO)O)O)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)O)O)C |
| InChI | InChI=1S/C20H26O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5-6,13-16,21-22,25H,3,7-9H2,1-2,4H3/b10-5-,12-6-/t13-,14-,15+,16+,19-,20-/m1/s1 |
| InChI Key | LJFIVFJQZWRSAJ-FRFZLARZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O8 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.40 |
| NSC 331121 |
| 75680-26-1 |
| 2-Butenoic acid, 2-methyl-, 2, 3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6R*,7S*, 9R*,10Z,11aR*))- |
![2D Structure of [(1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/21756900-8541-11ee-8dda-ad05743347b3.jpg "2D Structure of [(1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-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 | 96.57% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.92% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.40% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.01% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.09% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.23% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.31% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.22% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.99% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.34% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.88% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.64% | 98.95% |
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.
| Helianthus annuus |
| Helianthus gracilentus |
| Helianthus niveus |
| PubChem | 90475906 |
| LOTUS | LTS0149664 |
| wikiData | Q105152531 |