Methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-7-(2-oxopropyl)-5-[2-oxo-2-[2,3,5-trihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]xanthene-1-carboxylate
| Internal ID | daa68a87-7580-4e0f-9489-f18d7abb59aa |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-7-(2-oxopropyl)-5-[2-oxo-2-[2,3,5-trihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]xanthene-1-carboxylate |
| SMILES (Canonical) | CC1=C(C(=C2C(=C1CC(=O)C3(CC(C4C(C3O)(O4)CC=C(C)C)O)O)OC5=CC(=CC(=C5C2=O)C(=O)OC)OC)O)CC(=O)C |
| SMILES (Isomeric) | CC1=C(C(=C2C(=C1CC(=O)C3(CC(C4C(C3O)(O4)CC=C(C)C)O)O)OC5=CC(=CC(=C5C2=O)C(=O)OC)OC)O)CC(=O)C |
| InChI | InChI=1S/C33H36O12/c1-14(2)7-8-33-29(45-33)21(35)13-32(41,31(33)40)23(36)12-19-16(4)18(9-15(3)34)26(37)25-27(38)24-20(30(39)43-6)10-17(42-5)11-22(24)44-28(19)25/h7,10-11,21,29,31,35,37,40-41H,8-9,12-13H2,1-6H3 |
| InChI Key | FYULFHVQQBWSCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H36O12 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 624.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of Methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-7-(2-oxopropyl)-5-[2-oxo-2-[2,3,5-trihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]xanthene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6057abb0-8511-11ee-b336-bb18a90c9ab1.jpg "2D Structure of Methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-7-(2-oxopropyl)-5-[2-oxo-2-[2,3,5-trihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]xanthene-1-carboxylate")
| 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 | 99.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.84% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.73% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.09% | 89.34% |
| CHEMBL240 | Q12809 | HERG | 95.42% | 89.76% |
| CHEMBL204 | P00734 | Thrombin | 94.89% | 96.01% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.80% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.68% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.43% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.73% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.55% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.43% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.19% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.55% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.48% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.27% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.79% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.56% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.45% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.24% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.58% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.13% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.88% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.64% | 97.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.32% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.83% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.18% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.06% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.02% | 94.33% |
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 | 74819716 |
| LOTUS | LTS0151040 |
| wikiData | Q104166913 |