[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxybenzoate
| Internal ID | 004bc447-cd27-492d-9845-c1f0f2e78d51 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C36H30O20/c37-15-3-1-11(5-17(15)39)2-4-16(38)25-18(40)6-12(7-19(25)41)33(50)56-36-31(49)30(48)32-22(54-36)10-53-34(51)13-8-20(42)26(44)28(46)23(13)24-14(35(52)55-32)9-21(43)27(45)29(24)47/h1,3,5-9,22,30-32,36-37,39-49H,2,4,10H2/t22-,30-,31-,32-,36+/m1/s1 |
| InChI Key | MLBWNTXDPIDJPI-IACUNYAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H30O20 |
| Molecular Weight | 782.60 g/mol |
| Exact Mass | 782.13304334 g/mol |
| Topological Polar Surface Area (TPSA) | 348.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d3d3e1f0-8534-11ee-9181-8d29d88d3dad.jpg "2D Structure of [(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxybenzoate")
| 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 | 99.40% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.84% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.13% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.95% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.40% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.98% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 90.62% | 96.37% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.25% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.56% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.79% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.37% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.48% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.36% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.94% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.71% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.46% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.15% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.86% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.18% | 92.62% |
| CHEMBL3194 | P02766 | Transthyretin | 83.81% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.31% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.84% | 86.92% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.83% | 92.67% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.23% | 83.00% |
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.
| Balanophora harlandii |
| PubChem | 163193407 |
| LOTUS | LTS0193872 |
| wikiData | Q105166465 |