Methyl 5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-(3-methylpent-1-enyl)-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate
| Internal ID | 4d9e9be4-9f33-4c12-9364-dac9fb861e07 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | methyl 5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-(3-methylpent-1-enyl)-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(C(O3)(C(C)C(C)O)O)C(=O)OC)C)Cl |
| SMILES (Isomeric) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(C(O3)(C(C)C(C)O)O)C(=O)OC)C)Cl |
| InChI | InChI=1S/C24H31ClO7/c1-7-12(2)8-9-15-10-16-17(11-31-15)18-19(22(28)30-6)24(29,13(3)14(4)26)32-23(18,5)21(27)20(16)25/h8-14,18-19,26,29H,7H2,1-6H3 |
| InChI Key | YNPCOGQBGAEJQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H31ClO7 |
| Molecular Weight | 466.90 g/mol |
| Exact Mass | 466.1758310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of Methyl 5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-(3-methylpent-1-enyl)-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7c40ba10-871d-11ee-836b-2b614d528b1d.jpg "2D Structure of Methyl 5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-(3-methylpent-1-enyl)-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate")
| 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 | 98.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.19% | 86.92% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.39% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.02% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.49% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.14% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.14% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.51% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.18% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.90% | 86.33% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.69% | 97.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.30% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.09% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.93% | 97.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.00% | 92.86% |
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.
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| There are no matching plants. |
| PubChem | 162897800 |
| LOTUS | LTS0107740 |
| wikiData | Q104201879 |