(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-15-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-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-46-yl]-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(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
| Internal ID | 0de71e81-c1c0-420a-b1c3-44cc2236ae08 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-15-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-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-46-yl]-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(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| SMILES (Canonical) | C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8=C(C(=C(C9=C8C(=O)OCC2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C4=C(C(=C(C(=C4C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C29)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]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8=C(C(=C(C9=C8C(=O)OC[C@@H]2[C@H]([C@H]3[C@@H]4[C@H](C5=C(C(=C(C(=C5C(=O)O4)C4=C(C(=C(C(=C4C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C29)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/C82H50O51/c83-13-1-8-20(46(93)41(13)88)21-9(2-14(84)42(89)47(21)94)76(117)128-67-18(6-124-73(8)114)126-74(115)10-3-15(85)43(90)48(95)22(10)26-36-28(54(101)62(109)52(26)99)29-38-33(59(106)65(112)55(29)102)34(69(130-79(38)120)71(67)132-80(36)121)32-35-25(51(98)64(111)58(32)105)24-12(5-17(87)45(92)50(24)97)77(118)129-68-19(7-125-78(35)119)127-75(116)11-4-16(86)44(91)49(96)23(11)27-37-30(56(103)63(110)53(27)100)31-39-40(60(107)66(113)57(31)104)61(108)70(131-82(39)123)72(68)133-81(37)122/h1-5,18-19,34,61,67-72,83-113H,6-7H2/t18-,19-,34-,61+,67-,68-,69+,70+,71+,72+/m1/s1 |
| InChI Key | QTCMAUFCWPWEDU-FCJFRCCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C82H50O51 |
| Molecular Weight | 1851.20 g/mol |
| Exact Mass | 1850.1318972 g/mol |
| Topological Polar Surface Area (TPSA) | 890.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-15-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-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-46-yl]-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(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/a4f43f80-856c-11ee-8341-3b0eb641f046.jpg "2D Structure of (1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-15-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-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-46-yl]-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(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone")
| 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 | 98.34% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.79% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.97% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.84% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.00% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.98% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.40% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.16% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.54% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.34% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.59% | 96.38% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.33% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.33% | 100.00% |
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.
| Quercus robur |
| PubChem | 162924018 |
| LOTUS | LTS0158147 |
| wikiData | Q105227576 |