[(7S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | f0300b54-2cc7-49b8-b6ab-f7a904e8e06a |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2(C(=O)C=C3C=C(OC=C3C2=O)C=CCOC(=O)C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@]2(C(=O)C=C3C=C(OC=C3C2=O)/C=C/COC(=O)C)C)O)O |
| InChI | InChI=1S/C23H20O9/c1-12-7-15(25)10-18(26)20(12)22(29)32-23(3)19(27)9-14-8-16(5-4-6-30-13(2)24)31-11-17(14)21(23)28/h4-5,7-11,25-26H,6H2,1-3H3/b5-4+/t23-/m0/s1 |
| InChI Key | YNYQKCNDIDXLPZ-OIUIXCLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O9 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(7S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d4940ef0-86d1-11ee-b0b5-c5c9e9f65293.jpg "2D Structure of [(7S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate")
| 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 | 99.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.26% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.98% | 89.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 88.07% | 90.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.19% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.39% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.81% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.71% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.63% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.96% | 96.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.41% | 97.28% |
| CHEMBL3194 | P02766 | Transthyretin | 83.26% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.76% | 91.07% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.54% | 96.12% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.86% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.57% | 95.56% |
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.
| There are no matching plants. |
| PubChem | 100948446 |
| LOTUS | LTS0219396 |
| wikiData | Q105351170 |