[6-hydroxy-9a-[6-hydroxy-3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
| Internal ID | 72fa0475-ea31-4a05-bc94-e0adcc3e1bd0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [6-hydroxy-9a-[6-hydroxy-3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=C(C(=O)OC2(CC3C1(C(C(CC3)O)C)C)C45CC6CCC(C(C6(C(C4=C(C(=O)O5)C)OC(=O)C(=CC)C)C)C)O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2=C(C(=O)OC2(CC3C1(C(C(CC3)O)C)C)C45CC6CCC(C(C6(C(C4=C(C(=O)O5)C)OC(=O)C(=CC)C)C)C)O)C |
| InChI | InChI=1S/C40H54O10/c1-11-19(3)33(43)47-31-29-21(5)35(45)49-39(29,17-25-13-15-27(41)23(7)37(25,31)9)40-18-26-14-16-28(42)24(8)38(26,10)32(48-34(44)20(4)12-2)30(40)22(6)36(46)50-40/h11-12,23-28,31-32,41-42H,13-18H2,1-10H3 |
| InChI Key | WTRGOQWZGYDGNZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O10 |
| Molecular Weight | 694.80 g/mol |
| Exact Mass | 694.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [6-hydroxy-9a-[6-hydroxy-3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1e8097b0-85fc-11ee-8a0f-476cc656af7a.jpg "2D Structure of [6-hydroxy-9a-[6-hydroxy-3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 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 | 98.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.28% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.78% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.08% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.45% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.38% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.78% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.11% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.88% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.77% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.12% | 100.00% |
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.
| Ligularia muliensis |
| PubChem | 72759778 |
| LOTUS | LTS0054690 |
| wikiData | Q105312744 |