[(1R,28R,30S,31R,48S)-6,7,8,16,17,18,22,36,37,38,41,42,43-tridecahydroxy-3,13,25,33,46-pentaoxo-2,12,20,26,29,32,47-heptaoxanonacyclo[26.20.0.04,9.010,24.011,21.014,19.031,48.034,39.040,45]octatetraconta-4,6,8,10,14,16,18,21,23,34,36,38,40,42,44-pentadecaen-30-yl] 3,4,5-trihydroxybenzoate
| Internal ID | a3b2f88b-a875-4597-81c6-5740b6bbffc0 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1R,28R,30S,31R,48S)-6,7,8,16,17,18,22,36,37,38,41,42,43-tridecahydroxy-3,13,25,33,46-pentaoxo-2,12,20,26,29,32,47-heptaoxanonacyclo[26.20.0.04,9.010,24.011,21.014,19.031,48.034,39.040,45]octatetraconta-4,6,8,10,14,16,18,21,23,34,36,38,40,42,44-pentadecaen-30-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C9C(=C(C=C8C(=O)O1)O)OC1=C(C(=C(C=C1C(=O)O9)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(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C9C(=C(C=C8C(=O)O1)O)OC1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O |
| InChI | InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)56)42(65)78-48-41-40(76-45(68)10-3-17(51)28(57)32(61)23(10)24-11(46(69)77-41)4-18(52)29(58)33(24)62)38-22(72-48)8-71-43(66)13-6-21(55)37-39(75-47(70)14-7-20(54)31(60)35(64)36(14)73-37)26(13)25-12(44(67)74-38)5-19(53)30(59)34(25)63/h1-7,22,38,40-41,48-64H,8H2/t22-,38-,40+,41-,48+/m1/s1 |
| InChI Key | ZUCCBVCDWRLPKO-HFBYOBONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H30O30 |
| Molecular Weight | 1086.70 g/mol |
| Exact Mass | 1086.08218953 g/mol |
| Topological Polar Surface Area (TPSA) | 500.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(1R,28R,30S,31R,48S)-6,7,8,16,17,18,22,36,37,38,41,42,43-tridecahydroxy-3,13,25,33,46-pentaoxo-2,12,20,26,29,32,47-heptaoxanonacyclo[26.20.0.04,9.010,24.011,21.014,19.031,48.034,39.040,45]octatetraconta-4,6,8,10,14,16,18,21,23,34,36,38,40,42,44-pentadecaen-30-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9b3bbf10-8634-11ee-be85-bd6964008a8c.jpg "2D Structure of [(1R,28R,30S,31R,48S)-6,7,8,16,17,18,22,36,37,38,41,42,43-tridecahydroxy-3,13,25,33,46-pentaoxo-2,12,20,26,29,32,47-heptaoxanonacyclo[26.20.0.04,9.010,24.011,21.014,19.031,48.034,39.040,45]octatetraconta-4,6,8,10,14,16,18,21,23,34,36,38,40,42,44-pentadecaen-30-yl] 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 | 98.66% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.52% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.00% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.90% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.77% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.19% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.01% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.00% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.16% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.95% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.84% | 93.40% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.29% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.98% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.60% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.82% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.54% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.01% | 90.00% |
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.
| Platycarya strobilacea |
| PubChem | 163188666 |
| LOTUS | LTS0105295 |
| wikiData | Q105383500 |