[(2R,3R)-4-[(6aS)-5-chloro-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl] (2R)-2-methoxy-2-phenylacetate
| Internal ID | ca63dc16-e2b2-49e7-b1cd-85842c503905 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | [(2R,3R)-4-[(6aS)-5-chloro-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl] (2R)-2-methoxy-2-phenylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H33ClO8/c1-7-17(2)13-14-21-15-22-23(16-39-21)25-24(30(36)41-32(25,5)29(35)26(22)33)27(34)18(3)19(4)40-31(37)28(38-6)20-11-9-8-10-12-20/h8-19,28H,7H2,1-6H3/b14-13+/t17-,18+,19+,28+,32-/m0/s1 |
| InChI Key | JLOJAJHRUNYSHQ-OZMCVSSJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H33ClO8 |
| Molecular Weight | 581.00 g/mol |
| Exact Mass | 580.1863957 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-4-[(6aS)-5-chloro-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl] (2R)-2-methoxy-2-phenylacetate](https://plantaedb.com/storage/docs/compounds/2023/11/2d7b4240-8689-11ee-b83e-b76cb8a8e6c4.jpg "2D Structure of [(2R,3R)-4-[(6aS)-5-chloro-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl] (2R)-2-methoxy-2-phenylacetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.78% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.00% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.73% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.12% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.10% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.60% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.08% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.08% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.26% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 81.91% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.39% | 99.17% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.79% | 97.78% |
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.
| There are no matching plants. |
| PubChem | 53356096 |
| LOTUS | LTS0164038 |
| wikiData | Q105130957 |