21-Hydroxy-6-(2-hydroxypropan-2-yl)-17,17-dimethyl-7,12,18-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14(19),15,20-heptaen-2-one
| Internal ID | e9ab840d-31ed-4aa7-959c-022c5faafc27 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | 21-hydroxy-6-(2-hydroxypropan-2-yl)-17,17-dimethyl-7,12,18-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14(19),15,20-heptaen-2-one |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=C(C=C4)OC(C5)C(C)(C)O)O)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=C(C=C4)OC(C5)C(C)(C)O)O)C |
| InChI | InChI=1S/C23H22O6/c1-22(2)8-7-11-16(29-22)10-13(24)19-20(25)18-12-9-17(23(3,4)26)27-14(12)5-6-15(18)28-21(11)19/h5-8,10,17,24,26H,9H2,1-4H3 |
| InChI Key | IPZLYHHWMKIEGP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H22O6 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.10 |
| BDBM50067588 |
![2D Structure of 21-Hydroxy-6-(2-hydroxypropan-2-yl)-17,17-dimethyl-7,12,18-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14(19),15,20-heptaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/288b6e90-856f-11ee-9d0c-f773e288eacd.jpg "2D Structure of 21-Hydroxy-6-(2-hydroxypropan-2-yl)-17,17-dimethyl-7,12,18-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14(19),15,20-heptaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2055 | P10276 | Retinoic acid receptor alpha |
65 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.79% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.43% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.27% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 90.16% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.24% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.34% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.22% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.05% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.02% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.91% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.49% | 85.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.94% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.87% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.96% | 97.09% |
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.
| Maclura cochinchinensis |
| Maclura tricuspidata |
| PubChem | 101616167 |
| LOTUS | LTS0221822 |
| wikiData | Q105117619 |