(1R)-8-[(2S,3aR,4R,6aR)-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione
| Internal ID | 75518bbd-726f-47db-96f0-dafe6fd1afc1 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | (1R)-8-[(2S,3aR,4R,6aR)-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione |
| SMILES (Canonical) | CCCC1C2=C(C3=C(C=C2C=C(O1)C)C(=O)C=C(C3=O)C4OC5COC(C5O4)O)O |
| SMILES (Isomeric) | CCC[C@@H]1C2=C(C3=C(C=C2C=C(O1)C)C(=O)C=C(C3=O)[C@H]4O[C@@H]5CO[C@H]([C@@H]5O4)O)O |
| InChI | InChI=1S/C22H22O8/c1-3-4-14-16-10(5-9(2)28-14)6-11-13(23)7-12(18(24)17(11)19(16)25)22-29-15-8-27-21(26)20(15)30-22/h5-7,14-15,20-22,25-26H,3-4,8H2,1-2H3/t14-,15-,20-,21-,22+/m1/s1 |
| InChI Key | HLMIGMDSLGMUPV-ZGNIOFJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O8 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1R)-8-[(2S,3aR,4R,6aR)-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1a3e68c0-8727-11ee-a143-235eaa3a7d15.jpg "2D Structure of (1R)-8-[(2S,3aR,4R,6aR)-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.06% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.59% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.14% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.55% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.34% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.14% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.59% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.98% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.77% | 80.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.53% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.39% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.36% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.57% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.27% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.46% | 96.21% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.19% | 82.38% |
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 | 163028123 |
| LOTUS | LTS0083397 |
| wikiData | Q105030208 |