(1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-pentadecaene-4,17,22,40,44-pentone
| Internal ID | 7a113711-90c4-47ee-b36d-a0ec6966502f |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-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)OC8=C(C(=C9C(=C8)C(=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)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) | 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)OC8=C(C(=C9C(=C8)C(=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)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/C82H50O51/c83-15-1-9-23(47(93)41(15)87)24-10(2-16(84)42(88)48(24)94)77(117)129-68-22(7-123-73(9)113)127-76(116)14-6-20(46(92)52(98)28(14)30-36-32(56(102)64(110)54(30)100)34-38-40(60(106)66(112)58(34)104)62(108)70(131-82(38)122)72(68)133-80(36)120)125-19-5-13-26(51(97)45(19)91)25-11(3-17(85)43(89)49(25)95)78(118)128-67-21(8-124-74(13)114)126-75(115)12-4-18(86)44(90)50(96)27(12)29-35-31(55(101)63(109)53(29)99)33-37-39(59(105)65(111)57(33)103)61(107)69(130-81(37)121)71(67)132-79(35)119/h1-6,21-22,61-62,67-72,83-112H,7-8H2/t21-,22+,61+,62+,67+,68+,69-,70-,71+,72+/m0/s1 |
| InChI Key | ZRHBFKOPSQICED-KSVJQGOSSA-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) | 879.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-pentadecaene-4,17,22,40,44-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/9da32480-856c-11ee-b3a8-155e1f2c0e83.jpg "2D Structure of (1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-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 | 97.86% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.11% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.80% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.18% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.84% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.79% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 86.14% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.68% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.26% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.15% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.83% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.80% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.05% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.92% | 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 | 163192218 |
| LOTUS | LTS0226297 |
| wikiData | Q105381981 |