(6S,6aS,9aR,9bR)-3-[2-[(3R,3aR,6S,6aS,9aR,9bR)-3-hydroxy-6,9a-dimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-3-yl]ethyl]-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
| Internal ID | e4fc0896-83df-4eaf-9f8d-7b6e82671a0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (6S,6aS,9aR,9bR)-3-[2-[(3R,3aR,6S,6aS,9aR,9bR)-3-hydroxy-6,9a-dimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-3-yl]ethyl]-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione |
| SMILES (Canonical) | CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2(CCC4=C5CCC(C6CCC(=O)C6(C5OC4=O)C)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)[C@]2(CCC4=C5CC[C@@H]([C@@H]6CCC(=O)[C@]6([C@@H]5OC4=O)C)C)O |
| InChI | InChI=1S/C30H40O7/c1-15-5-7-17-18(26(33)36-24(17)28(3)19(15)9-11-22(28)31)13-14-30(35)21-8-6-16(2)20-10-12-23(32)29(20,4)25(21)37-27(30)34/h15-16,19-21,24-25,35H,5-14H2,1-4H3/t15-,16-,19-,20-,21+,24+,25+,28-,29-,30+/m0/s1 |
| InChI Key | LLAHHGGLAXBRQA-JZIABWRPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (6S,6aS,9aR,9bR)-3-[2-[(3R,3aR,6S,6aS,9aR,9bR)-3-hydroxy-6,9a-dimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-3-yl]ethyl]-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5e507de0-811f-11ee-9138-ffc91ac5dde9.jpg "2D Structure of (6S,6aS,9aR,9bR)-3-[2-[(3R,3aR,6S,6aS,9aR,9bR)-3-hydroxy-6,9a-dimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-3-yl]ethyl]-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-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 | 96.69% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.11% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.84% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.93% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.78% | 98.46% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.56% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.55% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.82% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.56% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.30% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.32% | 97.33% |
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 | 101666841 |
| LOTUS | LTS0212268 |
| wikiData | Q105153385 |