Xanthoquinodin B5
| Internal ID | da8bb8d7-fcb1-4a28-bb08-2dd2c67de5e1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl (1R,12S,13R,17S,27S)-5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21(26),22,24,28-nonaene-13-carboxylate |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2O)CC5=CC(=C6C(=C7C(=O)CCC(C7(OC6=C45)C(=O)OC)O)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4C=C[C@]3([C@H]2O)CC5=CC(=C6C(=C7C(=O)CC[C@@H]([C@@]7(OC6=C45)C(=O)OC)O)O)O)O |
| InChI | InChI=1S/C31H26O11/c1-11-7-14-20(16(33)8-11)25(37)23-24(36)13-5-6-30(23,28(14)39)10-12-9-17(34)21-26(38)22-15(32)3-4-18(35)31(22,29(40)41-2)42-27(21)19(12)13/h5-9,13,18,28,33-35,37-39H,3-4,10H2,1-2H3/t13-,18-,28-,30-,31-/m0/s1 |
| InChI Key | KRINFOILAJKMTP-PZDSXNNWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H26O11 |
| Molecular Weight | 574.50 g/mol |
| Exact Mass | 574.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 2.70 |
| CHEMBL2333570 |
| 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 | 99.57% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.95% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.60% | 96.38% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.58% | 91.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.28% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.33% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.24% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.05% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.43% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.87% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.96% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.79% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.48% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.56% | 91.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.03% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 83.40% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.69% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.19% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.91% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.63% | 90.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.52% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.16% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.00% | 89.63% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.64% | 93.04% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 80.53% | 98.44% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.52% | 91.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71665802 |
| LOTUS | LTS0126341 |
| wikiData | Q77503105 |