(6,9a-Dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,9b-hexahydroazuleno[4,5-b]furan-8-yl) 2-(3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoate
| Internal ID | f155cb5e-c51c-454a-9512-762981a7d36b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,9b-hexahydroazuleno[4,5-b]furan-8-yl) 2-(3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoate |
| SMILES (Canonical) | CC1CCC(CC2(C1CCC2=O)C)C(=C)C(=O)OC3=CC4C(CCC5C(C4(C3=O)C)OC(=O)C5=C)C |
| SMILES (Isomeric) | CC1CCC(CC2(C1CCC2=O)C)C(=C)C(=O)OC3=CC4C(CCC5C(C4(C3=O)C)OC(=O)C5=C)C |
| InChI | InChI=1S/C30H38O6/c1-15-7-9-19(14-29(5)21(15)11-12-24(29)31)17(3)27(33)35-23-13-22-16(2)8-10-20-18(4)28(34)36-26(20)30(22,6)25(23)32/h13,15-16,19-22,26H,3-4,7-12,14H2,1-2,5-6H3 |
| InChI Key | PWJFZARIWKCLLC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O6 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of (6,9a-Dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,9b-hexahydroazuleno[4,5-b]furan-8-yl) 2-(3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/63853dc0-85a4-11ee-ad3e-47f4707eba90.jpg "2D Structure of (6,9a-Dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,9b-hexahydroazuleno[4,5-b]furan-8-yl) 2-(3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoate")
| 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 | 99.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.72% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.64% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.70% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.77% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.18% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.24% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.56% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.45% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.76% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.73% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.24% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.12% | 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.
| Ambrosia hispida |
| PubChem | 73825299 |
| LOTUS | LTS0075140 |
| wikiData | Q105215869 |