[(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate
| Internal ID | 00ea7fdd-e7ca-4831-8a22-e79f12a13711 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1(C2CCC3(C(C=CC(C3C2OC1=O)(C)O)O)C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@]1([C@@H]2CC[C@@]3([C@@H](C=C[C@@]([C@H]3[C@@H]2OC1=O)(C)O)O)C)C)C |
| InChI | InChI=1S/C20H28O6/c1-11(2)10-14(22)26-20(5)12-6-8-18(3)13(21)7-9-19(4,24)16(18)15(12)25-17(20)23/h7,9-10,12-13,15-16,21,24H,6,8H2,1-5H3/t12-,13-,15-,16+,18-,19-,20+/m1/s1 |
| InChI Key | LFFOEDOAFGUKGN-IUPPOCIOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/85c13bf0-84ee-11ee-b330-5f127ed6a796.jpg "2D Structure of [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.43% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.66% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.43% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.62% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.45% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.92% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.50% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.54% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.55% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.39% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.75% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.26% | 91.07% |
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.
| Ferula penninervis |
| PubChem | 10992128 |
| LOTUS | LTS0263939 |
| wikiData | Q105150992 |