[(10S,11R,12R,13S,15R)-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] 2-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-yl]oxy]-3,4,5-trihydroxybenzoate
| Internal ID | 11ffee06-eaef-4dd2-a3e4-6ee11ff9a36c |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10S,11R,12R,13S,15R)-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] 2-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-yl]oxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC9C(C(C1C(O9)COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O[C@H]9[C@@H]([C@H]([C@H]1[C@H](O9)COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C61H44O40/c62-17-1-10-26(39(75)32(17)68)27-11(2-18(63)33(69)40(27)76)55(86)97-49-24(8-92-53(10)84)96-61(47(83)46(49)82)101-59(90)16-6-22(67)37(73)45(81)48(16)94-23-7-15-31(44(80)38(23)74)30-12(3-19(64)36(72)43(30)79)56(87)98-50-25(9-93-54(15)85)95-60(91)52-51(50)99-57(88)13-4-20(65)34(70)41(77)28(13)29-14(58(89)100-52)5-21(66)35(71)42(29)78/h1-7,24-25,46-47,49-52,60-83,91H,8-9H2/t24-,25-,46-,47-,49-,50-,51+,52-,60-,61+/m1/s1 |
| InChI Key | RWBCGIHGVVEPOP-UPPNHWJWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H44O40 |
| Molecular Weight | 1417.00 g/mol |
| Exact Mass | 1416.1408862 g/mol |
| Topological Polar Surface Area (TPSA) | 677.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(10S,11R,12R,13S,15R)-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] 2-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-yl]oxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/cb203070-85cb-11ee-af06-ab76997e4c7b.jpg "2D Structure of [(10S,11R,12R,13S,15R)-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] 2-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-yl]oxy]-3,4,5-trihydroxybenzoate")
| 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 | 98.84% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.54% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.22% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.88% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.74% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.92% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.56% | 83.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.40% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.01% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.00% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.99% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.74% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.37% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 84.35% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.34% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.10% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.92% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.85% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.84% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.17% | 96.21% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.97% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 80.53% | 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.
| Alnus japonica |
| PubChem | 163016164 |
| LOTUS | LTS0120671 |
| wikiData | Q105246422 |