(6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,8,9-trione
| Internal ID | f0024804-5962-4439-840b-7d601af345e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,8,9-trione |
| SMILES (Canonical) | CC1CCC2C(C3(C1CC(=O)C3=O)C)OC(=O)C2=C |
| SMILES (Isomeric) | C[C@H]1CCC2[C@H]([C@]3([C@H]1CC(=O)C3=O)C)OC(=O)C2=C |
| InChI | InChI=1S/C15H18O4/c1-7-4-5-9-8(2)14(18)19-13(9)15(3)10(7)6-11(16)12(15)17/h7,9-10,13H,2,4-6H2,1,3H3/t7-,9?,10-,13+,15-/m0/s1 |
| InChI Key | RCOALPWBATXWSR-QERGJOMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,8,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/6e244620-8569-11ee-b3f1-fd1302af9e57.jpg "2D Structure of (6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,8,9-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.87% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.96% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.61% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.14% | 97.05% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 86.48% | 97.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.88% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.54% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.46% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.57% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.13% | 93.04% |
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.
| Ambrosia artemisiifolia |
| PubChem | 163031835 |
| LOTUS | LTS0124422 |
| wikiData | Q105233834 |