4-(1-Acetoxypropyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methyl-1-oxopropyl)-2 h-1-benzopyran-2-one
| Internal ID | 0f9fdd51-910f-4fee-b225-1210cd8a84f7 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 1-[5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-2-oxochromen-4-yl]propyl acetate |
| SMILES (Canonical) | CCC(C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)C)O)CC=C(C)C)O)OC(=O)C |
| SMILES (Isomeric) | CCC(C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)C)O)CC=C(C)C)O)OC(=O)C |
| InChI | InChI=1S/C23H28O7/c1-7-16(29-13(6)24)15-10-17(25)30-23-18(15)21(27)14(9-8-11(2)3)22(28)19(23)20(26)12(4)5/h8,10,12,16,27-28H,7,9H2,1-6H3 |
| InChI Key | AJZWPTPGSNWUME-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
| 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 | 99.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.55% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.91% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.70% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.16% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.43% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.58% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.23% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.35% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.07% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.93% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.16% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.13% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.90% | 95.50% |
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 | 102383791 |
| LOTUS | LTS0082109 |
| wikiData | Q104913495 |