[4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-Octadecahydroxy-10,17,35,43,55,62-hexaoxo-58-(3,4,5-trihydroxybenzoyl)oxy-2,9,13,16,28,36,39,42,56,61-decaoxaundecacyclo[38.12.5.514,27.111,15.137,41.03,8.018,23.029,34.044,49.050,54.024,60]tetrahexaconta-1(52),3(8),4,6,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-64-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 1ef371dd-53b0-4d1d-9d13-e1c68626faad |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-10,17,35,43,55,62-hexaoxo-58-(3,4,5-trihydroxybenzoyl)oxy-2,9,13,16,28,36,39,42,56,61-decaoxaundecacyclo[38.12.5.514,27.111,15.137,41.03,8.018,23.029,34.044,49.050,54.024,60]tetrahexaconta-1(52),3(8),4,6,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-64-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C3C(C(C(O2)O)C(=O)OC4=C(C(=C(C(=C4)O)O)O)OC5=C(C(=C6C(=C5)C(=O)OCC7C(C(C(C(O7)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)OC1=O)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C16)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| SMILES (Isomeric) | C1C2C3C(C(C(O2)O)C(=O)OC4=C(C(=C(C(=C4)O)O)O)OC5=C(C(=C6C(=C5)C(=O)OCC7C(C(C(C(O7)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)OC1=O)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C16)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| InChI | InChI=1S/C68H48O44/c69-19-1-13(2-20(70)39(19)78)60(92)110-57-38-66(98)105-30-9-26(76)44(83)52(91)54(30)104-28-8-17-35(49(88)45(28)84)34-15(5-23(73)41(80)47(34)86)63(95)109-56-32(12-101-62(17)94)107-68(100)59(58(56)111-61(93)14-3-21(71)40(79)22(72)4-14)112-65(97)18-7-25(75)43(82)51(90)53(18)103-29-10-27-37(50(89)46(29)85)36-16(6-24(74)42(81)48(36)87)64(96)108-55(57)31(106-67(38)99)11-33(77)102-27/h1-10,31-32,38,55-59,67-76,78-91,99-100H,11-12H2 |
| InChI Key | RPAWUZIHESVPLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H48O44 |
| Molecular Weight | 1569.10 g/mol |
| Exact Mass | 1568.1518448 g/mol |
| Topological Polar Surface Area (TPSA) | 733.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-Octadecahydroxy-10,17,35,43,55,62-hexaoxo-58-(3,4,5-trihydroxybenzoyl)oxy-2,9,13,16,28,36,39,42,56,61-decaoxaundecacyclo[38.12.5.514,27.111,15.137,41.03,8.018,23.029,34.044,49.050,54.024,60]tetrahexaconta-1(52),3(8),4,6,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-64-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/31c4d370-862a-11ee-838a-0bd914c27c01.jpg "2D Structure of [4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-Octadecahydroxy-10,17,35,43,55,62-hexaoxo-58-(3,4,5-trihydroxybenzoyl)oxy-2,9,13,16,28,36,39,42,56,61-decaoxaundecacyclo[38.12.5.514,27.111,15.137,41.03,8.018,23.029,34.044,49.050,54.024,60]tetrahexaconta-1(52),3(8),4,6,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-64-yl] 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.86% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.15% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.78% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.44% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.23% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.62% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.19% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.30% | 93.40% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.63% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.79% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.10% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.80% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.70% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.70% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.84% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.51% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.30% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.26% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.62% | 92.62% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 81.62% | 95.44% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.52% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.20% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.33% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.31% | 85.14% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.15% | 80.33% |
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.
| Oenothera laciniata |
| PubChem | 153274479 |
| LOTUS | LTS0273490 |
| wikiData | Q105242585 |