2-[(5-chloro-8-hydroxy-7-methyl-3-pentyl-3,4-dihydro-1H-isochromen-6-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | ed4de2b4-aa4b-44be-85a6-38ef9e91dfce |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[(5-chloro-8-hydroxy-7-methyl-3-pentyl-3,4-dihydro-1H-isochromen-6-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31ClO8/c1-3-4-5-6-11-7-12-13(9-28-11)16(24)10(2)20(15(12)22)30-21-19(27)18(26)17(25)14(8-23)29-21/h11,14,17-19,21,23-27H,3-9H2,1-2H3 |
| InChI Key | DHTAEMPKNODJAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31ClO8 |
| Molecular Weight | 446.90 g/mol |
| Exact Mass | 446.1707456 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 2-[(5-chloro-8-hydroxy-7-methyl-3-pentyl-3,4-dihydro-1H-isochromen-6-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/95adb340-82a6-11ee-8b52-533f05c4bbfe.jpg "2D Structure of 2-[(5-chloro-8-hydroxy-7-methyl-3-pentyl-3,4-dihydro-1H-isochromen-6-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 98.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.54% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.77% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.38% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.03% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.95% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.55% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.43% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.78% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.71% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.58% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.92% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.83% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.57% | 96.37% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.81% | 96.90% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.43% | 92.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.78% | 96.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.69% | 85.94% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.17% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.95% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.62% | 96.95% |
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 | 163044064 |
| LOTUS | LTS0082898 |
| wikiData | Q103818397 |