methyl 2-[(14R,15R,19R)-14-[(10R,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate
| Internal ID | 81842e10-ac06-43f1-8b36-9a3d5d969f66 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | methyl 2-[(14R,15R,19R)-14-[(10R,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H30O26/c1-64-38(59)7-2-11(43)27(51)31(55)19(7)22-21-23-20(32(56)34(58)33(21)57)18-10(5-14(46)26(50)30(18)54)41(62)68-37(36(22)67-42(23)63)35-15(47)6-65-39(60)8-3-12(44)24(48)28(52)16(8)17-9(40(61)66-35)4-13(45)25(49)29(17)53/h2-5,15,22,35-37,43-58H,6H2,1H3/t15-,22+,35+,36+,37-/m0/s1 |
| InChI Key | GTHKFYXPOPHMRR-WMJBIMPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H30O26 |
| Molecular Weight | 950.70 g/mol |
| Exact Mass | 950.10253106 g/mol |
| Topological Polar Surface Area (TPSA) | 455.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(14R,15R,19R)-14-[(10R,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0ead4650-8645-11ee-8d52-37e94bbb3c32.jpg "2D Structure of methyl 2-[(14R,15R,19R)-14-[(10R,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate")
| 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 | 99.43% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.26% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.76% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.95% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.39% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.99% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.79% | 89.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.20% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.75% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.84% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.71% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.49% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.38% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.25% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.32% | 95.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.83% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.75% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.74% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.52% | 91.07% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.03% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.58% | 91.19% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.42% | 94.42% |
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.
| Paeonia lactiflora |
| PubChem | 162927659 |
| LOTUS | LTS0085561 |
| wikiData | Q105018780 |