(14S,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]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
| Internal ID | dcbd4779-5f9b-4c17-b849-4af0a027abda |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (14S,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]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28+,29+,30+/m0/s1 |
| InChI Key | CHBITXAMNKHJCR-FUKHYTGTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H24O22 |
| Molecular Weight | 784.50 g/mol |
| Exact Mass | 784.07592239 g/mol |
| Topological Polar Surface Area (TPSA) | 388.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (14S,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]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c1acdf70-8635-11ee-8de2-ebca90bdddc4.jpg "2D Structure of (14S,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]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL244 | P00742 | Coagulation factor X |
450 nM 280 nM |
Ki IC50 |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.34% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.88% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.67% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.54% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.06% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.91% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.13% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.66% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.55% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.57% | 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.
| Paeonia lactiflora |
| PubChem | 163187599 |
| LOTUS | LTS0195171 |
| wikiData | Q104958551 |