[(2S,3S,10R,11S)-10-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),4,6,15,17-pentaen-11-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 6a17f131-e93a-4bd4-b6ba-0eb920f45edb |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2S,3S,10R,11S)-10-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),4,6,15,17-pentaen-11-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@@H](OC(=O)C2=CC(=C([C@H]([C@H]2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| InChI | InChI=1S/C41H30O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,18,28,32,34-36,42-57H,6H2/t16-,18+,28-,32+,34+,35+,36-/m0/s1 |
| InChI Key | MBTDMQRJOOAJTC-GGZDPKQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H30O26 |
| Molecular Weight | 938.70 g/mol |
| Exact Mass | 938.10253106 g/mol |
| Topological Polar Surface Area (TPSA) | 455.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,10R,11S)-10-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),4,6,15,17-pentaen-11-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/72bb1560-83d1-11ee-b5e2-673404ddb2b4.jpg "2D Structure of [(2S,3S,10R,11S)-10-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),4,6,15,17-pentaen-11-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 | 98.57% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.56% | 91.49% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.59% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.07% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.00% | 83.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.41% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.10% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.51% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.34% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.23% | 99.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.84% | 89.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.56% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.64% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.56% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 86.97% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.83% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 84.22% | 95.44% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.97% | 94.00% |
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.
| Alnus japonica |
| PubChem | 162843219 |
| LOTUS | LTS0113755 |
| wikiData | Q105160947 |