[(1R,2R,3S,4R,6R)-3-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 948bda51-8817-4f17-8120-85b0e0157d7f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2R,3S,4R,6R)-3-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(C(=O)C2(C1O2)C)OC(=O)C(=CC)C)C(=C)C(CC(C(C)(C)O)O)OC(=O)C(=CC)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@H](C(=O)[C@]2([C@@H]1O2)C)OC(=O)/C(=C\C)/C)C(=C)C(CC(C(C)(C)O)O)OC(=O)/C(=C\C)/C |
| InChI | InChI=1S/C30H42O10/c1-11-15(4)26(33)37-19(14-20(31)29(8,9)36)18(7)21-22(38-27(34)16(5)12-2)24(32)30(10)25(40-30)23(21)39-28(35)17(6)13-3/h11-13,19-23,25,31,36H,7,14H2,1-6,8-10H3/b15-11-,16-12-,17-13-/t19?,20?,21-,22-,23-,25-,30+/m1/s1 |
| InChI Key | FDROHYQVIJFWGP-CWVMDICFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O10 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,4R,6R)-3-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c2d9e4d0-86d8-11ee-ba95-0d313b13c790.jpg "2D Structure of [(1R,2R,3S,4R,6R)-3-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-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 | 98.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.21% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.19% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.14% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.20% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.17% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.00% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.66% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.88% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.36% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.02% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.97% | 80.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.80% | 97.28% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.37% | 90.93% |
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 | 102427334 |
| LOTUS | LTS0071209 |
| wikiData | Q104993725 |