[(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl 2-(4-methoxyphenyl)acetate
| Internal ID | 297d852a-f994-4055-9cce-01de1bf233bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl 2-(4-methoxyphenyl)acetate |
| SMILES (Canonical) | CC1C2CCC3(C(CC=C(C3C2OC1=O)COC(=O)CC4=CC=C(C=C4)OC)O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@]3([C@@H](CC=C([C@@H]3[C@H]2OC1=O)COC(=O)CC4=CC=C(C=C4)OC)O)C |
| InChI | InChI=1S/C24H30O6/c1-14-18-10-11-24(2)19(25)9-6-16(21(24)22(18)30-23(14)27)13-29-20(26)12-15-4-7-17(28-3)8-5-15/h4-8,14,18-19,21-22,25H,9-13H2,1-3H3/t14-,18-,19+,21+,22-,24-/m0/s1 |
| InChI Key | HGXKRNRXAGDTHR-RQGNXEPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl 2-(4-methoxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6ed90960-86c9-11ee-ac90-a7805705dddd.jpg "2D Structure of [(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl 2-(4-methoxyphenyl)acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.91% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.18% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.47% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.39% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.32% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.17% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.11% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.38% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.48% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.04% | 92.67% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.74% | 91.96% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.64% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.41% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
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.
| Lactuca sativa |
| PubChem | 163003645 |
| LOTUS | LTS0040886 |
| wikiData | Q105028062 |