3,4,5-Trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid
| Internal ID | d9b01885-39be-4973-b25c-7623a5ec8db0 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid |
| SMILES (Canonical) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=CC(=C(C(=C8O)O)O)C(=O)O1)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=CC(=C(C(=C8O)O)O)C(=O)O1)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O |
| InChI | InChI=1S/C48H32O31/c49-16-1-9(2-17(50)28(16)57)43(68)79-48-41-40(77-46(71)12-4-18(51)29(58)32(61)24(12)25-13(47(72)78-41)5-19(52)30(59)33(25)62)39-22(74-48)8-73-44(69)14-3-10(26(55)35(64)27(14)56)23-11(45(70)76-39)6-21(54)38(34(23)63)75-37-15(42(66)67)7-20(53)31(60)36(37)65/h1-7,22,39-41,48-65H,8H2,(H,66,67) |
| InChI Key | KPGOFSBCUXYGBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H32O31 |
| Molecular Weight | 1104.70 g/mol |
| Exact Mass | 1104.09275422 g/mol |
| Topological Polar Surface Area (TPSA) | 531.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7bdfdb10-86de-11ee-ac13-9b15d0f0a882.jpg "2D Structure of 3,4,5-Trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.23% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.11% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.78% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.40% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.99% | 99.23% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.21% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 91.68% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.63% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.81% | 89.63% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.43% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.41% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.92% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.54% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.16% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.10% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.86% | 91.19% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.92% | 91.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.20% | 95.64% |
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.
| Juglans regia |
| PubChem | 163192283 |
| LOTUS | LTS0069645 |
| wikiData | Q105144176 |