[(3S)-2-[(1R,3R,4R,6R)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-hex-2-enoate
| Internal ID | 0b67e890-9b3f-4317-9e68-414d1a13eec8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(3S)-2-[(1R,3R,4R,6R)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-hex-2-enoate |
| SMILES (Canonical) | CCCC=CC(=O)OC(CC=C(C)C)C(=C)C1CC2C(O2)(C(=O)C1OC(=O)C)C |
| SMILES (Isomeric) | CCC/C=C\C(=O)O[C@@H](CC=C(C)C)C(=C)[C@H]1C[C@@H]2[C@@](O2)(C(=O)[C@@H]1OC(=O)C)C |
| InChI | InChI=1S/C23H32O6/c1-7-8-9-10-20(25)28-18(12-11-14(2)3)15(4)17-13-19-23(6,29-19)22(26)21(17)27-16(5)24/h9-11,17-19,21H,4,7-8,12-13H2,1-3,5-6H3/b10-9-/t17-,18+,19-,21-,23-/m1/s1 |
| InChI Key | KRJLSLXRXWDLKJ-RTSNJLKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(3S)-2-[(1R,3R,4R,6R)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-hex-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/119dd820-85cd-11ee-a08f-53e6a91c6a73.jpg "2D Structure of [(3S)-2-[(1R,3R,4R,6R)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-hex-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 | 98.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.09% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.60% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.79% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.93% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.32% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.01% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.07% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.81% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.43% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.25% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.06% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.82% | 91.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.67% | 97.28% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.16% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.16% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.46% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.01% | 95.56% |
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.
| Senecio erubescens |
| PubChem | 163193209 |
| LOTUS | LTS0064514 |
| wikiData | Q105145045 |