(1S,5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-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 | 0735b9ad-0dd1-41f4-b4bb-35f42ad2abd2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1S,5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-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) | C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@H]4[C@@H]([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O |
| InChI | InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26-,27+,29-,30+/m0/s1 |
| InChI Key | MXKKFADFYXJREN-VCFSXNJSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H24O11 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (1S,5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-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/c8d1c600-85cf-11ee-a5cb-cf980d03815f.jpg "2D Structure of (1S,5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-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 | 99.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.38% | 91.49% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.27% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.65% | 97.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.94% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.10% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.21% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.21% | 94.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.61% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.26% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.16% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.40% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.74% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.24% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.45% | 92.94% |
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.
| Prunus spinosa |
| PubChem | 73346329 |
| LOTUS | LTS0182098 |
| wikiData | Q105174267 |