(1R,5R,6S,13S,21S)-13-(3,4-dihydroxyphenyl)-5-(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 | c6695e3c-4c72-4250-9e07-0d06e2dc5a94 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1R,5R,6S,13S,21S)-13-(3,4-dihydroxyphenyl)-5-(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)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)O)C7=CC=C(C=C7)O)O |
| InChI | InChI=1S/C30H24O11/c31-14-4-1-12(2-5-14)27-21(37)10-16-18(34)11-23-25(28(16)39-27)26-24-20(36)8-15(32)9-22(24)40-30(41-23,29(26)38)13-3-6-17(33)19(35)7-13/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26+,27+,29-,30-/m0/s1 |
| InChI Key | GVKLXAPXNKDQGB-LQBIBLAPSA-N |
| Popularity | 0 references 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 (1R,5R,6S,13S,21S)-13-(3,4-dihydroxyphenyl)-5-(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/f1d4a520-851d-11ee-9b1b-2fe8289b9a30.jpg "2D Structure of (1R,5R,6S,13S,21S)-13-(3,4-dihydroxyphenyl)-5-(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 |
|---|---|---|---|---|---|
| CHEMBL1697671 | P49763 | Placenta growth factor |
23 nM |
Kd |
via Super-PRED
|
| CHEMBL1783 | P15692 | Vascular endothelial growth factor A |
48 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.64% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.25% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.46% | 91.49% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.22% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.51% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.94% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.83% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.21% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.22% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.21% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.16% | 90.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.26% | 85.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.48% | 98.75% |
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.
| Geranium niveum |
| PubChem | 163038767 |
| LOTUS | LTS0198344 |
| wikiData | Q105021344 |