5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)chromen-2-one
| Internal ID | 6bf2b74e-adc4-46cf-8601-89faf230785c |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)chromen-2-one |
| SMILES (Canonical) | CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)O)O)CC=C(C)C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2[C@@H](CC)O)O)CC=C(C)C)O |
| InChI | InChI=1S/C22H28O6/c1-6-12(5)19(25)18-21(27)13(9-8-11(3)4)20(26)17-14(15(23)7-2)10-16(24)28-22(17)18/h8,10,12,15,23,26-27H,6-7,9H2,1-5H3/t12-,15-/m1/s1 |
| InChI Key | LVYGPLHUPURZDF-IUODEOHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/57-dihydroxy-4-1r-1-hydroxypropyl-8-2r-2-methylbutanoyl-6-3-methylbut-2-enylchromen-2-one.jpg "2D Structure of 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)chromen-2-one")
| 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 | 99.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.22% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.03% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.97% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.97% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.26% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.88% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.65% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.57% | 89.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.87% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.73% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.55% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.35% | 80.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.20% | 96.00% |
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.
| Mesua assamica |
| Mesua ferrea |
| PubChem | 162917372 |
| LOTUS | LTS0149141 |
| wikiData | Q105158134 |