[(1S)-1-[(3aR,6S,7R,8aR)-5,7-dimethyl-3-methylidene-2-oxo-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-acetyloxypropyl] (Z)-2-methylbut-2-enoate
| Internal ID | 93df93d5-60f9-4efd-8110-a6f18ce7447d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S)-1-[(3aR,6S,7R,8aR)-5,7-dimethyl-3-methylidene-2-oxo-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-acetyloxypropyl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC(CCOC(=O)C)C1C(CC2C(C=C1C)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H](CCOC(=O)C)[C@H]1[C@@H](C[C@@H]2[C@H](C=C1C)C(=C)C(=O)O2)C |
| InChI | InChI=1S/C22H30O6/c1-7-12(2)21(24)27-18(8-9-26-16(6)23)20-13(3)10-17-15(5)22(25)28-19(17)11-14(20)4/h7,10,14,17-20H,5,8-9,11H2,1-4,6H3/b12-7-/t14-,17-,18+,19-,20-/m1/s1 |
| InChI Key | HNNMQCGRQZZARY-KUYNEZBTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1S)-1-[(3aR,6S,7R,8aR)-5,7-dimethyl-3-methylidene-2-oxo-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-acetyloxypropyl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8fb13870-857d-11ee-b1e0-f3a8be9e3afb.jpg "2D Structure of [(1S)-1-[(3aR,6S,7R,8aR)-5,7-dimethyl-3-methylidene-2-oxo-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-acetyloxypropyl] (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 | 96.28% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.95% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.29% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.11% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.42% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.12% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.90% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.48% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.27% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.09% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.16% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.47% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.49% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.65% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
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.
| Gaillardia pulchella |
| PubChem | 162896458 |
| LOTUS | LTS0118111 |
| wikiData | Q105030972 |