(4S,4aS,5S,8aR,9aR)-9a-methoxy-3,4a-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
| Internal ID | 556f3c0f-78f3-4d1b-8913-9ae067e7eb9c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4S,4aS,5S,8aR,9aR)-9a-methoxy-3,4a-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=C(C(=O)OC2(CC3C1(C(CCC3)C(=O)O)C)OC)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)O[C@@]2(C[C@@H]3[C@]1([C@H](CCC3)C(=O)O)C)OC)C |
| InChI | InChI=1S/C21H28O7/c1-6-11(2)18(24)27-16-15-12(3)19(25)28-21(15,26-5)10-13-8-7-9-14(17(22)23)20(13,16)4/h6,13-14,16H,7-10H2,1-5H3,(H,22,23)/b11-6-/t13-,14-,16-,20+,21-/m1/s1 |
| InChI Key | PLUOSPXAEMKKRW-GVHGUOPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O7 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (4S,4aS,5S,8aR,9aR)-9a-methoxy-3,4a-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d410d040-853c-11ee-bb23-5f67a4d63b1f.jpg "2D Structure of (4S,4aS,5S,8aR,9aR)-9a-methoxy-3,4a-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.23% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.38% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.22% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.56% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.21% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.38% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.75% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.72% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.46% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.17% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.56% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.26% | 97.09% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 80.55% | 95.70% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.09% | 94.08% |
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 dolichobotrys |
| Ligularia intermedia |
| PubChem | 11153563 |
| LOTUS | LTS0144850 |
| wikiData | Q105211237 |