(E)-4-[(1R,2R,8S,16R,18S)-11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-enyl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.06,10]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal
| Internal ID | 316fbf6c-a00b-424e-afad-57b6162bb4b0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (E)-4-[(1R,2R,8S,16R,18S)-11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-enyl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.06,10]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal |
| SMILES (Canonical) | CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C=O)O)CC(O2)C(C)(C)O)C |
| SMILES (Isomeric) | CC(=CCC1=C2C(=C(C3=C1O[C@]45[C@@H]6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)C/C=C(\C)/C=O)O)C[C@H](O2)C(C)(C)O)C |
| InChI | InChI=1S/C33H38O8/c1-16(2)8-9-19-27-20(14-23(39-27)30(4,5)38)25(35)24-26(36)21-12-18-13-22-31(6,7)41-32(29(18)37,11-10-17(3)15-34)33(21,22)40-28(19)24/h8,10,12,15,18,22-23,35,38H,9,11,13-14H2,1-7H3/b17-10+/t18-,22+,23-,32+,33-/m0/s1 |
| InChI Key | QOSIIPFIQGNGLK-RRQNITBASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38O8 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (E)-4-[(1R,2R,8S,16R,18S)-11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-enyl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.06,10]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/28e4dae0-85e7-11ee-9291-458e80ef56de.jpg "2D Structure of (E)-4-[(1R,2R,8S,16R,18S)-11-hydroxy-8-(2-hydroxypropan-2-yl)-20,20-dimethyl-5-(3-methylbut-2-enyl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.06,10]henicosa-4(12),5,10,14-tetraen-18-yl]-2-methylbut-2-enal")
| 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 | 99.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.70% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.54% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.97% | 89.34% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.82% | 95.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.71% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.99% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.59% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.24% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.15% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.70% | 92.68% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.12% | 95.71% |
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 gaudichaudii |
| PubChem | 163193307 |
| LOTUS | LTS0097689 |
| wikiData | Q105225092 |