[4-[5,6-Dihydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate
| Internal ID | 3500f6ad-c1bc-48a6-af79-d8ffd666ca10 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [4-[5,6-dihydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(CC2C(C1O)(O2)C)C(=C)C(CC(C(C)(C)O)O)OC(=O)C(=CC)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C(CC2C(C1O)(O2)C)C(=C)C(CC(C(C)(C)O)O)OC(=O)C(=CC)C |
| InChI | InChI=1S/C25H38O8/c1-9-13(3)22(28)31-17(12-18(26)24(6,7)30)15(5)16-11-19-25(8,33-19)21(27)20(16)32-23(29)14(4)10-2/h9-10,16-21,26-27,30H,5,11-12H2,1-4,6-8H3 |
| InChI Key | XBFROGMXPDZSOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O8 |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [4-[5,6-Dihydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3594ee20-8669-11ee-bbd7-0d242ebd110d.jpg "2D Structure of [4-[5,6-Dihydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.10% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.83% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.33% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.49% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.75% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.52% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.84% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.61% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.77% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.53% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.24% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.13% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.53% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.20% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.17% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.09% | 97.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.05% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.96% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.72% | 92.88% |
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 cymbulifera |
| PubChem | 73038979 |
| LOTUS | LTS0099023 |
| wikiData | Q105324379 |