3-[3,4,5,17,18,19-Hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxypropanoic acid
| Internal ID | ff787eef-7012-4d42-b5d9-2eda4987124d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3-[3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxypropanoic acid |
| SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| SMILES (Isomeric) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| InChI | InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)31(50)55-18-7-54-33(52)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)34(53)56-28(18)27(47)29(30(48)49)57-32(51)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,35-47H,7H2,(H,48,49) |
| InChI Key | LXDFURPXDYWVDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H26O23 |
| Molecular Weight | 802.60 g/mol |
| Exact Mass | 802.08648707 g/mol |
| Topological Polar Surface Area (TPSA) | 406.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 3-[3,4,5,17,18,19-Hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/806698c0-86e5-11ee-bdd4-4b6935a3a0d7.jpg "2D Structure of 3-[3,4,5,17,18,19-Hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxypropanoic acid")
| 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 | 98.36% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.53% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.68% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.29% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 91.34% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.28% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.57% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.89% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.62% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.37% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.73% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.78% | 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.
| Elaeagnus umbellata |
| PubChem | 85105861 |
| LOTUS | LTS0072051 |
| wikiData | Q105158788 |