(3aS,6S,6aR,9aR,9bS,9cR)-Octahydro-6,9b-dimethyl-3-methylene-4H-furo[3a(2)a(2),2a(2)a(2):6a(2),7a(2)]cyclohepta[1a(2),2a(2):1,3]cyclopropa[1,2-b]furan-2,8-dione
| Internal ID | c13b844d-d257-494b-9de9-91ddcf7867b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (1R,2S,5S,9R,10S,11R)-2,10-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,11.05,9]tetradecane-7,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O4/c1-7-4-5-9-8(2)13(17)18-12(9)14(3)10-6-11(16)19-15(7,10)14/h7,9-10,12H,2,4-6H2,1,3H3/t7-,9-,10+,12+,14-,15+/m0/s1 |
| InChI Key | XCWJSHURQAZVSN-KSWRHCHDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.10 |
| 66674-28-0 |
| (3aS,6S,6aR,9aR,9bS,9cR)-Octahydro-6,9b-dimethyl-3-methylene-4H-furo[3'',2'':6',7']cyclohepta[1',2':1,3]cyclopropa[1,2-b]furan-2,8-dione |
![2D Structure of (3aS,6S,6aR,9aR,9bS,9cR)-Octahydro-6,9b-dimethyl-3-methylene-4H-furo[3a(2)a(2),2a(2)a(2):6a(2),7a(2)]cyclohepta[1a(2),2a(2):1,3]cyclopropa[1,2-b]furan-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/49dab4a0-83fe-11ee-9fe8-f1204d69dd82.jpg "2D Structure of (3aS,6S,6aR,9aR,9bS,9cR)-Octahydro-6,9b-dimethyl-3-methylene-4H-furo[3a(2)a(2),2a(2)a(2):6a(2),7a(2)]cyclohepta[1a(2),2a(2):1,3]cyclopropa[1,2-b]furan-2,8-dione")
| 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 | 95.02% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.47% | 97.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.07% | 97.79% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 88.70% | 97.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.62% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.85% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.84% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.01% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.65% | 94.80% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.32% | 93.03% |
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.
| Parthenium confertum |
| Parthenium hysterophorus |
| PubChem | 101316900 |
| LOTUS | LTS0070453 |
| wikiData | Q105325480 |