3-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
| Internal ID | 054118ed-1966-4407-89c5-afc98ed2fde2 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H30O28/c42-13-1-8(36(57)58)2-18(23(13)48)65-32-12(6-17(46)27(52)31(32)56)40(62)69-35-34(68-39(61)11-5-16(45)26(51)30(55)22(11)47)33-19(66-41(35)63)7-64-37(59)9-3-14(43)24(49)28(53)20(9)21-10(38(60)67-33)4-15(44)25(50)29(21)54/h1-6,19,33-35,41-56,63H,7H2,(H,57,58)/t19-,33-,34+,35-,41-/m1/s1 |
| InChI Key | WPJMAYJIGJACCS-MCUYVTBYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H30O28 |
| Molecular Weight | 970.70 g/mol |
| Exact Mass | 970.09236030 g/mol |
| Topological Polar Surface Area (TPSA) | 485.00 Ų |
| XlogP | 1.80 |
| SCHEMBL30509929 |
![2D Structure of 3-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/82726b80-8599-11ee-b6c6-8da7da23bec8.jpg "2D Structure of 3-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic 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 | 99.15% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.76% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.67% | 83.57% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.43% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.98% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.56% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.88% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.80% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.71% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.03% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.97% | 95.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.59% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.07% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.92% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.60% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.92% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.79% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.70% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.25% | 96.95% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 82.62% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.97% | 98.75% |
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.
| There are no matching plants. |
| PubChem | 46886884 |
| LOTUS | LTS0129005 |
| wikiData | Q105309989 |