(5S,6R,7R)-6,11-dihydroxy-7-(4-hydroxyphenyl)-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-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-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one
| Internal ID | 5b3b3fac-5610-4b62-b2c0-6504ed39ed7e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (5S,6R,7R)-6,11-dihydroxy-7-(4-hydroxyphenyl)-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-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-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one |
| SMILES (Canonical) | C1C2C(C(OC3=C(C(=CC(=C23)OC1=O)O)C4C(C(OC5=C4C(=CC6=C5C7C(C(O6)(OC8=CC(=CC(=C78)O)O)C9=CC=C(C=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@H](OC3=C(C(=CC(=C23)OC1=O)O)[C@@H]4[C@H]([C@H](OC5=C4C(=CC6=C5[C@@H]7[C@H]([C@](O6)(OC8=CC(=CC(=C78)O)O)C9=CC=C(C=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O |
| InChI | InChI=1S/C47H36O16/c48-21-7-1-18(2-8-21)42-40(56)25-15-32(55)59-29-16-27(53)35(44(60-42)33(25)29)38-36-28(54)17-31-37(45(36)61-43(41(38)57)19-3-9-22(49)10-4-19)39-34-26(52)13-24(51)14-30(34)62-47(63-31,46(39)58)20-5-11-23(50)12-6-20/h1-14,16-17,25,38-43,46,48-54,56-58H,15H2/t25-,38-,39+,40+,41+,42+,43+,46+,47-/m0/s1 |
| InChI Key | MCMUZGMOFCNIGZ-WBXSQALJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H36O16 |
| Molecular Weight | 856.80 g/mol |
| Exact Mass | 856.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (5S,6R,7R)-6,11-dihydroxy-7-(4-hydroxyphenyl)-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-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-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/6f94d6c0-85ae-11ee-9cd7-5bdb44bf68c1.jpg "2D Structure of (5S,6R,7R)-6,11-dihydroxy-7-(4-hydroxyphenyl)-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-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-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one")
| 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 | 99.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.88% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.62% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.41% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.69% | 98.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.42% | 93.04% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.93% | 99.35% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.96% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.68% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.38% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.78% | 94.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.39% | 95.48% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.19% | 100.00% |
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.
| Arachniodes carvifolia |
| PubChem | 162953848 |
| LOTUS | LTS0234528 |
| wikiData | Q105161302 |