(2R,3R)-3-[(10S,11S)-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]-2,3-dihydroxypropanoic acid
| Internal ID | b18aa29a-557a-4179-ab84-2f4f934bd0a7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (2R,3R)-3-[(10S,11S)-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]-2,3-dihydroxypropanoic 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)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C(=O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| InChI | InChI=1S/C27H22O19/c28-9-1-6(2-10(29)16(9)32)25(41)45-13-5-44-26(42)7-3-11(30)17(33)19(35)14(7)15-8(4-12(31)18(34)20(15)36)27(43)46-23(13)21(37)22(38)24(39)40/h1-4,13,21-23,28-38H,5H2,(H,39,40)/t13-,21+,22+,23+/m0/s1 |
| InChI Key | HUVLESMCLUQMJM-VWPVRHJQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22O19 |
| Molecular Weight | 650.50 g/mol |
| Exact Mass | 650.07552847 g/mol |
| Topological Polar Surface Area (TPSA) | 339.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (2R,3R)-3-[(10S,11S)-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]-2,3-dihydroxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f5314310-86ca-11ee-a7b9-bb6bd8b27c52.jpg "2D Structure of (2R,3R)-3-[(10S,11S)-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]-2,3-dihydroxypropanoic 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 | 98.47% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.24% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.93% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 91.07% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.30% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.69% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.58% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.31% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.04% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.43% | 97.21% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 85.37% | 97.53% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.06% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.21% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.77% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.67% | 96.38% |
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 |
| Lagerstroemia speciosa |
| PubChem | 163193104 |
| LOTUS | LTS0201062 |
| wikiData | Q105034068 |