[(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)-6,7,8,11,12,22,23-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-13-yl]oxy]-3,4,5-trihydroxybenzoate
| Internal ID | 2b6f7db2-b8b0-4e03-9394-646bed90e527 |
| 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)-6,7,8,11,12,22,23-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-13-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)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)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)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)O)O |
| InChI | InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)81)59(94)102-15-38-55(107-60(95)17-3-26(71)42(82)27(72)4-17)57(109-61(96)18-5-28(73)43(83)29(74)6-18)58(68(106-38)112-63(98)20-9-32(77)45(85)33(78)10-20)110-66(101)23-12-35(80)47(87)52(92)54(23)104-36-13-22-40(51(91)48(36)88)39-21(11-34(79)46(86)50(39)90)65(100)108-56-49(89)37(14-103-64(22)99)105-67(53(56)93)111-62(97)19-7-30(75)44(84)31(76)8-19/h1-13,37-38,49,53,55-58,67-93H,14-15H2/t37-,38-,49-,53-,55-,56+,57+,58-,67+,68+/m1/s1 |
| InChI Key | OCPDRBYOQBZYPM-SSRUQNKZSA-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 | 1.60 |
| 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)-6,7,8,11,12,22,23-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-13-yl]oxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d872cfc0-87d9-11ee-b973-ebf244f187e5.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)-6,7,8,11,12,22,23-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-13-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 | 98.87% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.62% | 95.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 98.34% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.51% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.01% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.01% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.61% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.46% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.77% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.28% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.99% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.99% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.88% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 86.80% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.54% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.09% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.09% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.80% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.53% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.37% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.27% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.69% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.41% | 94.42% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.17% | 93.18% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.30% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.14% | 89.34% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.11% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.20% | 98.75% |
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 humifusa |
| Euphorbia maculata |
| PubChem | 163000450 |
| LOTUS | LTS0263327 |
| wikiData | Q105189499 |