[(3aR,4R,9aR,9bR)-8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate
| Internal ID | 02d5124b-4c6e-48eb-a181-398fcdadb499 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(3aR,4R,9aR,9bR)-8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate |
| SMILES (Canonical) | CC1=C(C(=O)C2=C(CC(C3C(C12)OC(=O)C3=C)OC(=O)C(C)(CCl)O)CO)Cl |
| SMILES (Isomeric) | CC1=C(C(=O)C2=C(C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)[C@](C)(CCl)O)CO)Cl |
| InChI | InChI=1S/C19H20Cl2O7/c1-7-12-13(15(23)14(7)21)9(5-22)4-10(27-18(25)19(3,26)6-20)11-8(2)17(24)28-16(11)12/h10-12,16,22,26H,2,4-6H2,1,3H3/t10-,11-,12+,16+,19+/m1/s1 |
| InChI Key | YKUQOQMKFOWHQA-VLEDJHOKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20Cl2O7 |
| Molecular Weight | 431.30 g/mol |
| Exact Mass | 430.0586084 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,9aR,9bR)-8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a42d0b30-870c-11ee-81f9-4bebc22d4110.jpg "2D Structure of [(3aR,4R,9aR,9bR)-8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate")
| 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 | 96.62% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.63% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.14% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.77% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.31% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.92% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.85% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.21% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.66% | 96.90% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.48% | 86.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.01% | 96.61% |
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.
| Mikania vitifolia |
| PubChem | 162934141 |
| LOTUS | LTS0103558 |
| wikiData | Q105349902 |