[4,5,6,12,20,21,22,25,30,31,31,38,46,47,48,51,52-Heptadecahydroxy-9,17,32,35,43,55,62-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,59,63-undecaoxadodecacyclo[35.15.6.514,27.111,15.126,30.03,8.018,23.029,34.040,57.044,49.050,54.024,61]pentahexaconta-1(52),3,5,7,18,20,22,24,26,33,44,46,48,50,53,60-hexadecaen-58-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 48cbca2b-e6b9-4e41-b1a9-dd121bdd4b7e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [4,5,6,12,20,21,22,25,30,31,31,38,46,47,48,51,52-heptadecahydroxy-9,17,32,35,43,55,62-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,59,63-undecaoxadodecacyclo[35.15.6.514,27.111,15.126,30.03,8.018,23.029,34.040,57.044,49.050,54.024,61]pentahexaconta-1(52),3,5,7,18,20,22,24,26,33,44,46,48,50,53,60-hexadecaen-58-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=O)C(C5(C4OC6=C(O5)C(=C7C(=C6)C(=O)OCC8C(C(C(C(O8)O)OC(=O)C9=CC(=C(C(=C9OC2=C(C(=C(C(=C2)C(=O)O3)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C17)O)O)O)O)O)(O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| SMILES (Isomeric) | C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=O)C(C5(C4OC6=C(O5)C(=C7C(=C6)C(=O)OCC8C(C(C(C(O8)O)OC(=O)C9=CC(=C(C(=C9OC2=C(C(=C(C(=C2)C(=O)O3)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C17)O)O)O)O)O)(O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| InChI | InChI=1S/C68H48O45/c69-21-1-13(2-22(70)37(21)77)57(88)109-52-50-31-12-102-60(91)17-9-29-49(46(86)36(17)34-16(61(92)107-50)6-26(74)40(80)44(34)84)113-68(100)56(104-29)20(10-32(76)67(68,98)99)64(95)112-55-53(110-58(89)14-3-23(71)38(78)24(72)4-14)51-30(106-66(55)97)11-101-59(90)15-5-25(73)39(79)43(83)33(15)35-18(62(93)108-51)8-28(42(82)45(35)85)103-48-19(7-27(75)41(81)47(48)87)63(94)111-54(52)65(96)105-31/h1-10,30-31,50-56,65-66,69-75,77-87,96-100H,11-12H2 |
| InChI Key | ZUUBAZCPNZSNGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H48O45 |
| Molecular Weight | 1585.10 g/mol |
| Exact Mass | 1584.1467594 g/mol |
| Topological Polar Surface Area (TPSA) | 739.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [4,5,6,12,20,21,22,25,30,31,31,38,46,47,48,51,52-Heptadecahydroxy-9,17,32,35,43,55,62-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,59,63-undecaoxadodecacyclo[35.15.6.514,27.111,15.126,30.03,8.018,23.029,34.040,57.044,49.050,54.024,61]pentahexaconta-1(52),3,5,7,18,20,22,24,26,33,44,46,48,50,53,60-hexadecaen-58-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/52ed08c0-8615-11ee-84bb-eb0894ca8d27.jpg "2D Structure of [4,5,6,12,20,21,22,25,30,31,31,38,46,47,48,51,52-Heptadecahydroxy-9,17,32,35,43,55,62-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,59,63-undecaoxadodecacyclo[35.15.6.514,27.111,15.126,30.03,8.018,23.029,34.040,57.044,49.050,54.024,61]pentahexaconta-1(52),3,5,7,18,20,22,24,26,33,44,46,48,50,53,60-hexadecaen-58-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.77% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.54% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.47% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.50% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.96% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.87% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.32% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.24% | 83.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.79% | 92.94% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.41% | 83.57% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.96% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.35% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.89% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.54% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.50% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.48% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.46% | 99.17% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.18% | 96.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.47% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.41% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.90% | 94.42% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.37% | 99.35% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.26% | 91.19% |
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.
| Eugenia uniflora |
| PubChem | 163028109 |
| LOTUS | LTS0129897 |
| wikiData | Q105384110 |