(3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxy-2-[(8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl)oxy]benzoate
| Internal ID | 4d0faff5-9e19-4cd3-807b-a2e81be95c87 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxy-2-[(8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl)oxy]benzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C2C(=C(C(=C9O)O)O)C3=C4C(=C(C(=C3O)O)O)C(C(C6OC2=O)OC4=O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C2C(=C(C(=C9O)O)O)C3=C4C(=C(C(=C3O)O)O)C(C(C6OC2=O)OC4=O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C68H46O44/c69-15-1-9-23(40(80)34(15)74)25-11(3-17(71)36(76)42(25)82)63(98)108-56-21(7-103-60(9)95)107-68(54(94)53(56)93)112-65(100)14-5-19(73)38(78)52(92)55(14)105-20-6-13-26(44(84)39(20)79)24-10(2-16(70)35(75)41(24)81)61(96)104-8-22-57(109-64(13)99)59-58-49(89)33-32(67(102)110-58)30(47(87)51(91)48(33)88)29-31(66(101)111-59)28(45(85)50(90)46(29)86)27-12(62(97)106-22)4-18(72)37(77)43(27)83/h1-6,21-22,49,53-54,56-59,68-94H,7-8H2 |
| InChI Key | DKRPEPQABXORQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H46O44 |
| Molecular Weight | 1567.10 g/mol |
| Exact Mass | 1566.1361947 g/mol |
| Topological Polar Surface Area (TPSA) | 755.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxy-2-[(8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl)oxy]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a1c9a080-860e-11ee-a50b-198ce9fcb78a.jpg "2D Structure of (3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxy-2-[(8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-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 | 98.54% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.83% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.78% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.26% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.01% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.32% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.09% | 97.21% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.94% | 96.21% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.80% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.84% | 99.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.45% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.03% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.80% | 93.03% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.52% | 95.78% |
| CHEMBL3194 | P02766 | Transthyretin | 85.14% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.76% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.76% | 94.73% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.26% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.34% | 96.09% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 81.36% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.33% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.37% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.27% | 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.
| Quercus suber |
| PubChem | 162916527 |
| LOTUS | LTS0178472 |
| wikiData | Q104983641 |