[(3S,3aR,4S,6S,7R,9S,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | d6ba1f8f-a41a-49a9-9551-0cb668c7cac6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(3S,3aR,4S,6S,7R,9S,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O7/c1-6-9(2)17(22)26-12-8-20(5,25)14-11(21)7-19(4,24)15(14)16-13(12)10(3)18(23)27-16/h6,10-13,16,21,24-25H,7-8H2,1-5H3/b9-6-/t10-,11+,12-,13+,16-,19-,20-/m0/s1 |
| InChI Key | XYNUFQXFKOHZQI-IJCDROPMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,6S,7R,9S,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a9757db0-8534-11ee-a341-b34bb4a4dbfb.jpg "2D Structure of [(3S,3aR,4S,6S,7R,9S,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-4-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.21% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.88% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.95% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.18% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.74% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.35% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.23% | 80.00% |
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.
| Achillea collina |
| PubChem | 163190622 |
| LOTUS | LTS0216517 |
| wikiData | Q105344585 |