5,13-bis(3,4-dihydroxyphenyl)-16-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-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 | 4877c845-09d7-430c-ad95-10a2ae6c56e9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | 5,13-bis(3,4-dihydroxyphenyl)-16-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)60-41(16-2-5-21(48)25(52)8-16)39(58)37(33)34-28(55)13-29(56)35-38-36-32(62-45(44(38)59,63-43(34)35)17-3-6-22(49)26(53)9-17)14-23(50)19-12-30(57)40(61-42(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2 |
| InChI Key | SRWJAXVAWDYXPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H36O18 |
| Molecular Weight | 864.80 g/mol |
| Exact Mass | 864.19016430 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of 5,13-bis(3,4-dihydroxyphenyl)-16-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-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/2023/11/29f51ee0-8533-11ee-b041-ef78661e123e.jpg "2D Structure of 5,13-bis(3,4-dihydroxyphenyl)-16-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-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 | 99.72% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.86% | 97.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.80% | 99.35% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.20% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.12% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.74% | 98.75% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.23% | 96.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.59% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.44% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.91% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.82% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.69% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.17% | 96.37% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.29% | 85.11% |
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.
| Aesculus hippocastanum |
| Vaccinium vitis-idaea |
| PubChem | 11714868 |
| LOTUS | LTS0070512 |
| wikiData | Q105259477 |