Methyl 4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate
| Internal ID | 99a8f2b4-45a6-425a-ba3b-19e51bed58cd |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | methyl 4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CCC1=C2C(=C(C3=C1OC45C(C3=O)CC6CC4C(OC5(C6=O)CC=C(C)C(=O)OC)(C)C)O)C=CC(O2)(C)C)C |
| SMILES (Isomeric) | CC(=CCC1=C2C(=C(C3=C1OC45C(C3=O)CC6CC4C(OC5(C6=O)CC=C(C)C(=O)OC)(C)C)O)C=CC(O2)(C)C)C |
| InChI | InChI=1S/C34H40O8/c1-17(2)9-10-21-27-20(12-13-31(4,5)40-27)25(35)24-26(36)22-15-19-16-23-32(6,7)42-33(29(19)37,34(22,23)41-28(21)24)14-11-18(3)30(38)39-8/h9,11-13,19,22-23,35H,10,14-16H2,1-8H3 |
| InChI Key | JTEQWNATEJGXHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H40O8 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/5c723a30-8697-11ee-805e-03cb79133073.jpg "2D Structure of Methyl 4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate")
| 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 | 99.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.30% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.72% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.99% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.84% | 97.28% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.82% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.53% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.74% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.25% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.77% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.70% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.10% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.69% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.61% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 94.73% |
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.
| Garcinia hanburyi |
| PubChem | 74429382 |
| LOTUS | LTS0084602 |
| wikiData | Q105134735 |