(3aR,4R,5aR,6R,9R,9aS,9bS)-4,6,9-trihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
| Internal ID | 419fe7d2-3985-4e5a-99ae-9b35662fe7cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aR,4R,5aR,6R,9R,9aS,9bS)-4,6,9-trihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC1(CCC(C2(C1C3C(C(C2)O)C(=C)C(=O)O3)C)O)O |
| SMILES (Isomeric) | C[C@]1(CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H]([C@@H](C2)O)C(=C)C(=O)O3)C)O)O |
| InChI | InChI=1S/C15H22O5/c1-7-10-8(16)6-14(2)9(17)4-5-15(3,19)12(14)11(10)20-13(7)18/h8-12,16-17,19H,1,4-6H2,2-3H3/t8-,9-,10-,11+,12-,14+,15-/m1/s1 |
| InChI Key | HVEYKPZVVPHBGK-DHAGAHHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (3aR,4R,5aR,6R,9R,9aS,9bS)-4,6,9-trihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/48a99010-8150-11ee-a067-67ffa072d9c9.jpg "2D Structure of (3aR,4R,5aR,6R,9R,9aS,9bS)-4,6,9-trihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.19% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.62% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.60% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.76% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.07% | 96.61% |
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.
| Cassinia subtropica |
| Ursinia abrotanifolia |
| PubChem | 14191306 |
| LOTUS | LTS0230206 |
| wikiData | Q105034205 |