(3aS,5R,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
| Internal ID | 3a388c51-e12e-4a3f-9b94-6cbf6f43c79d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (3aS,5R,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one |
| SMILES (Canonical) | CC1CC2C(CC3(C1C(CC3)O)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@H](CC3)O)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)5-4-11(16)13(8)15/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13-,15+/m1/s1 |
| InChI Key | MRIJUPCVZKWRMO-JZIIGSACSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (3aS,5R,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/eb6529c0-8531-11ee-878b-d31530e3c26d.jpg "2D Structure of (3aS,5R,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-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 | 96.68% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.11% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.35% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.54% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.36% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.61% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.01% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.72% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.59% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.24% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.05% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.03% | 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.
| Gaillardia pulchella |
| PubChem | 162938705 |
| LOTUS | LTS0200885 |
| wikiData | Q105170607 |