2-[[12-[2-[[3,4,5,12,13,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid
| Internal ID | 7fad9d5a-c406-476d-b937-3c442121e4ff |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[[12-[2-[[3,4,5,12,13,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| SMILES (Canonical) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C85)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C85)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O |
| InChI | InChI=1S/C68H50O45/c69-21-1-13(2-22(70)37(21)77)60(94)111-56-51(91)67(101)107-31-11-104-63(97)17-9-29(43(83)47(87)35(17)34-16(64(98)109-54(31)56)6-26(74)40(80)46(34)86)106-53-20(8-28(76)42(82)50(53)90)66(100)113-58-57(112-61(95)14-3-23(71)38(78)24(72)4-14)55-32(108-68(58)102)12-103-62(96)15-5-25(73)39(79)45(85)33(15)36-18(65(99)110-55)10-30(44(84)48(36)88)105-52-19(59(92)93)7-27(75)41(81)49(52)89/h1-10,31-32,51,54-58,67-91,101-102H,11-12H2,(H,92,93) |
| InChI Key | YJEOWSKGNRCMDZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H50O45 |
| Molecular Weight | 1587.10 g/mol |
| Exact Mass | 1586.1624095 g/mol |
| Topological Polar Surface Area (TPSA) | 764.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 2-[[12-[2-[[3,4,5,12,13,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/59c3cd60-8243-11ee-b321-719ac1d6f27b.jpg "2D Structure of 2-[[12-[2-[[3,4,5,12,13,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.07% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.68% | 83.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 95.44% | 94.42% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.87% | 83.57% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.67% | 95.17% |
| CHEMBL3194 | P02766 | Transthyretin | 93.14% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.72% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.09% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.66% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.32% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.20% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.98% | 95.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.95% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.33% | 97.21% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.81% | 96.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.62% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.16% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.01% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.90% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.74% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.71% | 98.95% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.39% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.52% | 92.62% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.17% | 96.00% |
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.
| Oenothera laciniata |
| PubChem | 162881032 |
| LOTUS | LTS0046713 |
| wikiData | Q105349211 |