[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(5,12,13-trihydroxy-3,9-dioxo-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl)oxy]benzoate
| Internal ID | 189eb386-11d2-4527-8105-9667ea9944a4 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(5,12,13-trihydroxy-3,9-dioxo-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl)oxy]benzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C(C(=CC(=C67)OC5=O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C(C(=CC(=C67)OC5=O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C48H30O30/c49-14-1-9(2-15(50)28(14)55)42(64)77-40-38-22(8-71-43(65)10-3-16(51)29(56)34(61)24(10)25-11(44(66)75-38)4-17(52)30(57)35(25)62)74-48(70)41(40)78-46(68)13-5-18(53)31(58)36(63)37(13)72-21-6-12-23-26-20(73-47(69)27(23)33(21)60)7-19(54)32(59)39(26)76-45(12)67/h1-7,22,38,40-41,48-63,70H,8H2/t22-,38-,40+,41-,48?/m1/s1 |
| InChI Key | FXMMOVFHEXMYDE-YMZIRVHQSA-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 | 2.90 |
| There are no found synonyms. |
![2D Structure of [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(5,12,13-trihydroxy-3,9-dioxo-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl)oxy]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0e2dd900-8836-11ee-b45a-2f400fa6a378.jpg "2D Structure of [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(5,12,13-trihydroxy-3,9-dioxo-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl)oxy]benzoate")
| 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 | 99.65% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.64% | 91.49% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.68% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.68% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.01% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.01% | 95.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.12% | 83.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.36% | 89.34% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.34% | 94.42% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.75% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.45% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 91.76% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.42% | 83.82% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.41% | 97.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.20% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.03% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.42% | 86.33% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 87.29% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.08% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.56% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.93% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.81% | 98.75% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.56% | 97.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.52% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.43% | 96.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.08% | 95.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.92% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.94% | 96.95% |
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.
| Syzygium cumini |
| PubChem | 70693253 |
| LOTUS | LTS0054570 |
| wikiData | Q105004045 |