[2,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxy-2-[[4,21,22,23-tetrahydroxy-8,18-dioxo-3,11,12-tris[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoate
| Internal ID | a907426a-5f5b-481b-9cf4-44d0e66b6482 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxy-2-[[4,21,22,23-tetrahydroxy-8,18-dioxo-3,11,12-tris[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1O)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1O)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O |
| InChI | InChI=1S/C82H56O52/c83-15-41-57(106)67(130-72(111)18-3-29(86)48(97)30(87)4-18)69(81(120)124-41)132-79(118)25-11-36(93)52(101)59(108)61(25)122-39-13-23-44(65(55(39)104)127-71(110)17-1-27(84)47(96)28(85)2-17)43-21(9-35(92)51(100)58(43)107)75(114)121-16-42-63(126-77(23)116)68(131-73(112)19-5-31(88)49(98)32(89)6-19)70(133-74(113)20-7-33(90)50(99)34(91)8-20)82(125-42)134-80(119)26-12-37(94)53(102)60(109)62(26)123-40-14-24-46-45-22(76(115)129-66(46)56(40)105)10-38(95)54(103)64(45)128-78(24)117/h1-14,41-42,57,63,67-70,81-109,120H,15-16H2 |
| InChI Key | JBWMPSOFRGMYQW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C82H56O52 |
| Molecular Weight | 1873.30 g/mol |
| Exact Mass | 1872.1737620 g/mol |
| Topological Polar Surface Area (TPSA) | 866.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [2,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxy-2-[[4,21,22,23-tetrahydroxy-8,18-dioxo-3,11,12-tris[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ca198b30-858c-11ee-8a73-c9f37de6e76b.jpg "2D Structure of [2,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxy-2-[[4,21,22,23-tetrahydroxy-8,18-dioxo-3,11,12-tris[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoate")
| 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 | 99.70% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.75% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.02% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.84% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.62% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.52% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.84% | 96.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.80% | 95.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.36% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.43% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.31% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.07% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 88.03% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.84% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.83% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.62% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.81% | 93.18% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.84% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.21% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.14% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.08% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.15% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.00% | 95.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.29% | 96.00% |
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.
| Loropetalum chinense |
| PubChem | 163030367 |
| LOTUS | LTS0083584 |
| wikiData | Q105124616 |