methyl (1R,17S)-8,13,15,20,22-pentahydroxy-24-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate
| Internal ID | 9dec45ef-5691-4b29-831f-f5b2c4fb0f51 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl (1R,17S)-8,13,15,20,22-pentahydroxy-24-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2=O)CC5=CC6=C(C(=C45)O)C(=C7C(=O)CCC(C7(O6)C(=O)OC)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4C=C[C@]3(C2=O)CC5=CC6=C(C(=C45)O)C(=C7C(=O)CCC(C7(O6)C(=O)OC)O)O)O |
| InChI | InChI=1S/C31H24O11/c1-11-7-14-20(16(33)8-11)26(37)23-24(35)13-5-6-30(23,28(14)39)10-12-9-17-21(25(36)19(12)13)27(38)22-15(32)3-4-18(34)31(22,42-17)29(40)41-2/h5-9,13,18,33-34,36-38H,3-4,10H2,1-2H3/t13-,18?,30-,31?/m0/s1 |
| InChI Key | XCWGCTNGDUDAMO-GWZGUCEHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H24O11 |
| Molecular Weight | 572.50 g/mol |
| Exact Mass | 572.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl (1R,17S)-8,13,15,20,22-pentahydroxy-24-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4ab718a0-8653-11ee-8125-c900ad1439d5.jpg "2D Structure of methyl (1R,17S)-8,13,15,20,22-pentahydroxy-24-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate")
| 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 | 99.35% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.66% | 96.38% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 95.84% | 96.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 94.16% | 98.44% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.15% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 93.94% | 91.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.72% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.07% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.67% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.64% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.54% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.22% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.88% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.63% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.59% | 96.21% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.62% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.54% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.88% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.58% | 93.03% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.14% | 95.52% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.92% | 89.63% |
| CHEMBL5028 | O14672 | ADAM10 | 82.73% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.67% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.49% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.87% | 97.09% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.65% | 91.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.81% | 95.93% |
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.
| There are no matching plants. |
| PubChem | 139588592 |
| LOTUS | LTS0191246 |
| wikiData | Q105325466 |