[4-Hydroxy-3-[5-hydroxy-6-methoxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate
| Internal ID | b401db68-7a89-4c99-a33c-64de447dcf30 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [4-hydroxy-3-[5-hydroxy-6-methoxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(C(=O)C2(C1O2)C)O)C(=C)C(CC(C(C)(C)OC)O)OC(=O)C(=CC)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C(C(C(=O)C2(C1O2)C)O)C(=C)C(CC(C(C)(C)OC)O)OC(=O)C(=CC)C |
| InChI | InChI=1S/C26H38O9/c1-10-13(3)23(30)33-16(12-17(27)25(6,7)32-9)15(5)18-19(28)21(29)26(8)22(35-26)20(18)34-24(31)14(4)11-2/h10-11,16-20,22,27-28H,5,12H2,1-4,6-9H3 |
| InChI Key | DHYQZUBULNBFRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O9 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [4-Hydroxy-3-[5-hydroxy-6-methoxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0bb6d960-86c8-11ee-812f-419c8a5a0a76.jpg "2D Structure of [4-Hydroxy-3-[5-hydroxy-6-methoxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-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 | 97.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.59% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.56% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.48% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.28% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.08% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.23% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.06% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.83% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.75% | 91.19% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.46% | 90.93% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.28% | 80.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.02% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.31% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.69% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.31% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.15% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.91% | 96.95% |
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.
| Ligularia dentata |
| PubChem | 163022819 |
| LOTUS | LTS0213005 |
| wikiData | Q104981000 |