2-[[7,8,11,12,13,22-Hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-23-(7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carbonyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid
| Internal ID | 37e58c78-fad7-4823-9035-3bb99f224ab8 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[[7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-23-(7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carbonyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H32O30/c48-15-1-9(2-16(49)27(15)54)42(66)77-47-36(63)40-39(75-45(69)12-5-20(53)38-26(12)25-11(44(68)74-38)4-18(51)29(56)33(25)60)22(73-47)8-71-43(67)10-3-17(50)28(55)32(59)23(10)24-13(46(70)76-40)7-21(31(58)34(24)61)72-37-14(41(64)65)6-19(52)30(57)35(37)62/h1-4,6-7,12,22,36,39-40,47-52,54-63H,5,8H2,(H,64,65) |
| InChI Key | VXVQHKNGDGHVCA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H32O30 |
| Molecular Weight | 1076.70 g/mol |
| Exact Mass | 1076.09783960 g/mol |
| Topological Polar Surface Area (TPSA) | 508.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 2-[[7,8,11,12,13,22-Hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-23-(7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carbonyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2945e9b0-870e-11ee-b5cf-839d0fb5fe14.jpg "2D Structure of 2-[[7,8,11,12,13,22-Hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-23-(7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carbonyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid")
| 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 | 99.46% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.83% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.89% | 96.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.73% | 94.42% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.46% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.57% | 99.17% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 92.40% | 95.52% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.61% | 97.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.36% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 91.22% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.21% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.64% | 96.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.82% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.82% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.66% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.49% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.46% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.13% | 93.00% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 86.87% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.00% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.97% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.56% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.52% | 91.19% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.71% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.51% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.14% | 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.
| Mallotus repandus |
| PubChem | 16170977 |
| LOTUS | LTS0126571 |
| wikiData | Q105298788 |