[(1S)-1-[5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
| Internal ID | 59b1d07d-21c0-480e-8dbf-9ea3d5f200f1 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | [(1S)-1-[5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate |
| SMILES (Canonical) | CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)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)OC(=O)C)O)CC=C(C)C)O |
| InChI | InChI=1S/C24H30O7/c1-7-13(5)21(27)20-23(29)15(10-9-12(3)4)22(28)19-16(11-18(26)31-24(19)20)17(8-2)30-14(6)25/h9,11,13,17,28-29H,7-8,10H2,1-6H3/t13-,17+/m1/s1 |
| InChI Key | CIJFRPODNXMJFU-DYVFJYSZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(1S)-1-[5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/30db13b0-8633-11ee-b9c1-b3b28b8ae2ce.jpg "2D Structure of [(1S)-1-[5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate")
| 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 | 98.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.32% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.04% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.60% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.53% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.06% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.22% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.47% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.10% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.30% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.60% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.67% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.36% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.94% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.01% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.95% | 95.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.94% | 92.29% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.94% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.78% | 93.56% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.18% | 97.88% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.04% | 92.68% |
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.
| Euphorbia tithymaloides |
| Mammea americana |
| PubChem | 162980920 |
| LOTUS | LTS0134030 |
| wikiData | Q104959853 |