(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
| Internal ID | f81187c0-8f41-4686-bfca-02b09e3bdf5d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol |
| SMILES (Canonical) | C1=CC(=C(C=C1C2C(C(C3=C(O2)C4=C(C=C3O)OC5(C(C4C6=C(C=C(C=C6O5)O)O)O)C7=CC(=C(C=C7)O)O)C8=C(C=C(C=C8O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(O2)C4=C(C=C3O)O[C@]5([C@@H]([C@@H]4C6=C(C=C(C=C6O5)O)O)O)C7=CC(=C(C=C7)O)O)C8=C(C=C(C=C8O)O)O)O)O)O |
| InChI | InChI=1S/C36H28O15/c37-14-7-20(43)26(21(44)8-14)30-28-23(46)11-25-29(34(28)49-33(32(30)47)12-1-3-16(39)18(41)5-12)31-27-22(45)9-15(38)10-24(27)50-36(51-25,35(31)48)13-2-4-17(40)19(42)6-13/h1-11,30-33,35,37-48H/t30-,31+,32+,33+,35+,36-/m0/s1 |
| InChI Key | NTQCIMZZEOAJFR-BXSVKRRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H28O15 |
| Molecular Weight | 700.60 g/mol |
| Exact Mass | 700.14282018 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/2c8d6040-8391-11ee-8735-379ea2510814.jpg "2D Structure of (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol")
| 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 | 99.12% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.52% | 91.49% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.07% | 97.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.66% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.85% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.64% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.64% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.95% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.29% | 94.62% |
| CHEMBL3194 | P02766 | Transthyretin | 82.28% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.15% | 98.95% |
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.
| Rumex acetosa |
| PubChem | 162910389 |
| LOTUS | LTS0130806 |
| wikiData | Q105185573 |