[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate
| Internal ID | 1c58c05b-3104-4820-80fb-d8e2049dacac |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)OC6=C(C(=C(C=C6C(=O)OC7C(C(C(OC7OC(=O)C8=CC(=C(C(=C8)O)O)O)COC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)OC6=C(C(=C(C=C6C(=O)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7OC(=O)C8=CC(=C(C(=C8)O)O)O)COC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)82)59(94)102-15-38-54(107-60(95)17-3-26(71)42(83)27(72)4-17)57(109-61(96)18-5-28(73)43(84)29(74)6-18)58(68(105-38)112-63(98)20-9-32(77)45(86)33(78)10-20)110-66(101)23-13-35(80)47(88)51(92)53(23)106-55-40-22(12-36(81)48(55)89)64(99)103-14-37-49(90)56(108-65(100)21-11-34(79)46(87)50(91)39(21)40)52(93)67(104-37)111-62(97)19-7-30(75)44(85)31(76)8-19/h1-13,37-38,49,52,54,56-58,67-93H,14-15H2/t37-,38-,49-,52-,54-,56+,57+,58-,67+,68+/m1/s1 |
| InChI Key | MLFGZWRJFKHMFT-YSGAFPAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H52O44 |
| Molecular Weight | 1573.10 g/mol |
| Exact Mass | 1572.1831449 g/mol |
| Topological Polar Surface Area (TPSA) | 744.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/273afea0-858e-11ee-ba83-d9abd35f69bc.jpg "2D Structure of [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-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 | 99.17% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.69% | 95.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 97.40% | 83.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.04% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.11% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.53% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.50% | 92.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.30% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.36% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.01% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.60% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.50% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.04% | 99.15% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.82% | 93.18% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.56% | 80.33% |
| CHEMBL3194 | P02766 | Transthyretin | 84.32% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.69% | 96.21% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.16% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.10% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.82% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.76% | 94.42% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.62% | 96.37% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.57% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.86% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.72% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.62% | 91.07% |
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.
| Euphorbia maculata |
| PubChem | 162936091 |
| LOTUS | LTS0201123 |
| wikiData | Q105166580 |