Roxbin B
| Internal ID | 4ee528bf-3593-48a4-ac01-390c29a297b8 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (8,9,10,13,14,15,27,28,29,32,33,34-dodecahydroxy-5,18,24,37-tetraoxo-2,4,19,23,38-pentaoxaheptacyclo[20.17.0.03,20.06,11.012,17.025,30.031,36]nonatriaconta-6,8,10,12,14,16,25,27,29,31,33,35-dodecaen-21-yl) 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)65-34-33-19(7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54)63-41-35(34)66-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)67-41)6-18(47)28(52)32(23)56/h1-6,19,33-35,41-56H,7H2 |
| InChI Key | ACMCMQPOKYONNT-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C41H28O26 |
| Molecular Weight | 936.60 g/mol |
| Exact Mass | 936.08688099 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | 2.10 |
| 109742-46-3 |
| DTXSID90911318 |
| (8,9,10,13,14,15,27,28,29,32,33,34-dodecahydroxy-5,18,24,37-tetraoxo-2,4,19,23,38-pentaoxaheptacyclo[20.17.0.03,20.06,11.012,17.025,30.031,36]nonatriaconta-6,8,10,12,14,16,25,27,29,31,33,35-dodecaen-21-yl) 3,4,5-trihydroxybenzoate |
| 2,3,4,5,6,7,16,17,18,19,20,21-Dodecahydroxy-9,14,23,27-tetraoxo-9,10a,11a,12,14,23,24a,25,25a,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':5,6]pyrano[3,2-b][1,5]dioxacycloundecin-25-yl 3,4,5-trihydroxybenzoate |
| beta-D-Glucopyranose, cyclic 1,2:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 3-(3,4,5-trihydroxybenzoate), (1(S),4(S))- |
| 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 | 98.95% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.53% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.28% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.42% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.16% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.85% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.39% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.76% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.08% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 85.31% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.11% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.41% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.99% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.47% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.57% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.37% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.47% | 97.21% |
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.
| Rosa roxburghii |
| PubChem | 176131 |
| LOTUS | LTS0122572 |
| wikiData | Q82881414 |