(1S,5S,6R,13R,21S)-5,13-bis(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 | 54f4a72e-06ed-4249-88a3-69526c6d997c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1S,5S,6R,13R,21S)-5,13-bis(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 |
| 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 |
| InChI | InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26+,27+,29+,30-/m1/s1 |
| InChI Key | LQRHGTVFFPMWCG-BDHPMLJSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H24O10 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 3.10 |
| ent-Epiafzelechin-(2alpha-O-7,4alpha-8)-afzelechin |
![2D Structure of (1S,5S,6R,13R,21S)-5,13-bis(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/2023/07/ent-epiafzelechin-2alpha-o-74alpha-8-afzelechin.jpg "2D Structure of (1S,5S,6R,13R,21S)-5,13-bis(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 | 99.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.17% | 97.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.87% | 99.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.77% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.16% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.25% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.91% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.60% | 91.49% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.62% | 85.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.16% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.64% | 94.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.45% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.58% | 90.00% |
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.
| PubChem | 73353883 |
| NPASS | NPC102280 |
| ChEMBL | CHEMBL2431896 |
| LOTUS | LTS0081798 |
| wikiData | Q105155700 |