(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) 2-[5-[[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
| Internal ID | 49b24d97-ef18-4516-b418-3b0322c6bbc7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (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) 2-[5-[[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=CC(=CC(=C4O)O)C(=O)OC5C6C(C(C(O5)CO)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)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) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=CC(=CC(=C4O)O)C(=O)OC5C6C(C(C(O5)CO)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)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/C54H42O36/c55-8-23-35(68)45-46(88-51(80)14-6-20(60)33(66)39(72)28(14)27-13(50(79)87-45)5-19(59)32(65)38(27)71)54(84-23)89-47(76)10-1-16(56)29(62)22(2-10)83-43-15(7-21(61)34(67)40(43)73)52(81)90-53-42(75)41(74)44-24(85-53)9-82-48(77)11-3-17(57)30(63)36(69)25(11)26-12(49(78)86-44)4-18(58)31(64)37(26)70/h1-7,23-24,35,41-42,44-46,53-75H,8-9H2 |
| InChI Key | MIHLAOGROJGNJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H42O36 |
| Molecular Weight | 1266.90 g/mol |
| Exact Mass | 1266.1455776 g/mol |
| Topological Polar Surface Area (TPSA) | 610.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (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) 2-[5-[[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1d7eb9c0-8634-11ee-ae0f-4fa5d13d572d.jpg "2D Structure of (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) 2-[5-[[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.17% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.80% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.19% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.91% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.59% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.03% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.92% | 95.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.23% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 87.18% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.96% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.15% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.85% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.83% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.01% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.96% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.71% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.12% | 95.78% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.01% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.10% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.86% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.37% | 92.62% |
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.
| Rosa laevigata |
| PubChem | 162903869 |
| LOTUS | LTS0038398 |
| wikiData | Q105164744 |