(5aR,6R,9R,9aS,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-2-one
| Internal ID | 799ecdb0-3109-4f2a-9eca-5fb5dd53ec2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (5aR,6R,9R,9aS,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC12CCC3C(C1C(CCC2O)CO)OC(=O)C3=C |
| SMILES (Isomeric) | C[C@@]12CCC3[C@@H]([C@H]1[C@@H](CC[C@H]2O)CO)OC(=O)C3=C |
| InChI | InChI=1S/C15H22O4/c1-8-10-5-6-15(2)11(17)4-3-9(7-16)12(15)13(10)19-14(8)18/h9-13,16-17H,1,3-7H2,2H3/t9-,10?,11+,12+,13-,15-/m0/s1 |
| InChI Key | TZPNSKUJWADAOC-XJQHZFAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (5aR,6R,9R,9aS,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/f4a99e00-8489-11ee-ac2c-5b0d04c3ec15.jpg "2D Structure of (5aR,6R,9R,9aS,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-2-one")
| 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 | 96.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.51% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.17% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.86% | 97.79% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.28% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.89% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.03% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.76% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.32% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.08% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.17% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.09% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.52% | 100.00% |
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.
| Sonchus macrocarpus |
| PubChem | 162988896 |
| LOTUS | LTS0232441 |
| wikiData | Q105268323 |