(1R,7S,11S,13S,19S,20R,23R)-5,15,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
| Internal ID | 108b77a7-848b-4c85-bb6f-ca8eb498a287 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (1R,7S,11S,13S,19S,20R,23R)-5,15,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione |
| SMILES (Canonical) | CC1C2=C(C3C(O1)CC(=O)O3)C(=C4C(=C2O)C(=O)C5=C(C4=O)C6CC(C5(C(O6)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=C4C(=C2O)C(=O)C5=C(C4=O)[C@H]6C[C@H]([C@@]5([C@H](O6)C)O)O)O |
| InChI | InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,25,27,29H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,21+,22+/m0/s1 |
| InChI Key | ONQCWTVJMHJRFM-LHKCJDRRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20O10 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -0.40 |
| C06799 |
![2D Structure of (1R,7S,11S,13S,19S,20R,23R)-5,15,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione](https://plantaedb.com/storage/docs/compounds/2023/11/a60fd4c0-84e4-11ee-98c3-91eee02d1d66.jpg "2D Structure of (1R,7S,11S,13S,19S,20R,23R)-5,15,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.61% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.71% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.00% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.10% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 89.49% | 97.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.72% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.33% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.64% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.38% | 85.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.34% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.03% | 82.38% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.60% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.36% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.22% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.86% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
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 | 49787012 |
| LOTUS | LTS0219107 |
| wikiData | Q105195017 |