[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4-dihydroxy-5-[(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)oxy]benzoate
| Internal ID | 573c71b6-57de-4e67-a319-0e75adc7a3d8 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4-dihydroxy-5-[(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)oxy]benzoate |
| SMILES (Canonical) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C6C7=C5C(=O)OC8=C7C(=CC(=C8O)O)C(=O)O6)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C6C7=C5C(=O)OC8=C7C(=CC(=C8O)O)C(=O)O6)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C55H32O34/c56-15-1-9(2-21(30(15)62)82-45-29-28-27-14(53(79)85-44(28)40(72)41(45)73)7-20(61)35(67)43(27)86-54(29)80)48(74)89-55-47-46(87-51(77)12-5-18(59)33(65)38(70)25(12)26-13(52(78)88-47)6-19(60)34(66)39(26)71)42-22(83-55)8-81-49(75)10-3-16(57)31(63)36(68)23(10)24-11(50(76)84-42)4-17(58)32(64)37(24)69/h1-7,22,42,46-47,55-73H,8H2/t22-,42-,46+,47-,55+/m1/s1 |
| InChI Key | PWEQQIYJKLTZPB-GEOMTETJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H32O34 |
| Molecular Weight | 1236.80 g/mol |
| Exact Mass | 1236.0774981 g/mol |
| Topological Polar Surface Area (TPSA) | 567.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4-dihydroxy-5-[(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)oxy]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f7192ba0-8749-11ee-9dc4-af16ba923d5e.jpg "2D Structure of [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4-dihydroxy-5-[(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)oxy]benzoate")
| 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 | 99.16% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.69% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.85% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.72% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.30% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.63% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.02% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.69% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.29% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.79% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 90.62% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.58% | 83.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.14% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.13% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.33% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.19% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.44% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.21% | 95.78% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.19% | 94.42% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.06% | 94.45% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.86% | 97.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.45% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.99% | 98.75% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 83.80% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.09% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.05% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.91% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.39% | 97.09% |
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 davurica |
| PubChem | 16168976 |
| LOTUS | LTS0106537 |
| wikiData | Q105215797 |