[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxy-2-[[(1S,2S,20S,42S,46R)-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 | 51eae661-392d-486f-897a-0c1e0da88868 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxy-2-[[(1S,2S,20S,42S,46R)-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(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C4C(=C(C(=C2O)O)O)C2=C5C(=C(C(=C2O)O)O)C(C(C7OC4=O)OC5=O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)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) | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@H]7[C@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C4C(=C(C(=C2O)O)O)C2=C5C(=C(C(=C2O)O)O)[C@H]([C@@H]([C@@H]7OC4=O)OC5=O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)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/C82H52O52/c83-19-1-11-29(50(98)42(19)90)31-13(3-21(85)44(92)52(31)100)75(116)129-67-28(10-124-73(11)114)127-82(71-70(67)131-76(117)14-4-22(86)45(93)53(101)32(14)33-15(77(118)133-71)5-23(87)46(94)54(33)102)134-79(120)18-7-25(89)48(96)64(112)65(18)125-26-8-17-34(56(104)49(26)97)30-12(2-20(84)43(91)51(30)99)72(113)123-9-27-66(128-78(17)119)69-68-61(109)41-40(81(122)130-68)38(59(107)63(111)60(41)108)37-39(80(121)132-69)36(57(105)62(110)58(37)106)35-16(74(115)126-27)6-24(88)47(95)55(35)103/h1-8,27-28,61,66-71,82-112H,9-10H2/t27-,28+,61+,66-,67+,68-,69+,70-,71+,82-/m0/s1 |
InChI Key | BMTRLZLCNOUQLK-RAMHXACQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C82H52O52 |
Molecular Weight | 1869.30 g/mol |
Exact Mass | 1868.1424619 g/mol |
Topological Polar Surface Area (TPSA) | 888.00 Ų |
XlogP | 1.90 |
There are no found synonyms. |
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 | 98.15% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.83% | 91.49% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.61% | 97.21% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.99% | 99.15% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.86% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.38% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.23% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.68% | 96.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.37% | 83.00% |
CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.06% | 96.21% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.32% | 99.23% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.50% | 99.17% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.25% | 95.17% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.58% | 93.03% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.58% | 96.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.29% | 95.89% |
CHEMBL3194 | P02766 | Transthyretin | 85.09% | 90.71% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.53% | 95.78% |
CHEMBL2535 | P11166 | Glucose transporter | 84.49% | 98.75% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 84.26% | 96.00% |
CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 82.53% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.78% | 94.73% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.44% | 96.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.00% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.80% | 96.77% |
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 | 163192091 |
LOTUS | LTS0101772 |
wikiData | Q104938570 |