[4-[(3S)-7-(3,4-dihydroxyphenyl)-5-oxo-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptyl]-2-hydroxyphenyl] 2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-yl]oxy]-3,4,5-trihydroxybenzoate
| Internal ID | f78e61c8-4455-4004-a39c-ab606845427f |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [4-[(3S)-7-(3,4-dihydroxyphenyl)-5-oxo-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptyl]-2-hydroxyphenyl] 2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-yl]oxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C(C(C(C(O1)OC(CCC2=CC(=C(C=C2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C7C(C(O6)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)O)CC(=O)CCC1=CC(=C(C=C1)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@H]7[C@H]([C@H](O6)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)O)CC(=O)CCC1=CC(=C(C=C1)O)O)O)O)O |
| InChI | InChI=1S/C65H56O36/c66-21(5-1-19-3-7-28(67)29(68)9-19)11-22(95-65-54(86)47(79)35(74)17-94-65)6-2-20-4-8-36(30(69)10-20)97-63(91)27-15-34(73)46(78)53(85)55(27)96-37-16-26-42(52(84)48(37)80)41-23(12-31(70)45(77)51(41)83)60(88)99-56-38(18-93-59(26)87)98-64(92)58-57(56)100-61(89)24-13-32(71)43(75)49(81)39(24)40-25(62(90)101-58)14-33(72)44(76)50(40)82/h3-4,7-10,12-16,22,35,38,47,54,56-58,64-65,67-86,92H,1-2,5-6,11,17-18H2/t22-,35+,38+,47-,54+,56+,57-,58+,64-,65-/m0/s1 |
| InChI Key | KADUMKDGTUVTMV-LKHHGBBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C65H56O36 |
| Molecular Weight | 1413.10 g/mol |
| Exact Mass | 1412.2551281 g/mol |
| Topological Polar Surface Area (TPSA) | 610.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [4-[(3S)-7-(3,4-dihydroxyphenyl)-5-oxo-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptyl]-2-hydroxyphenyl] 2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-yl]oxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/057e06d0-873f-11ee-9e59-5f3458415bae.jpg "2D Structure of [4-[(3S)-7-(3,4-dihydroxyphenyl)-5-oxo-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptyl]-2-hydroxyphenyl] 2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-yl]oxy]-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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.88% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.95% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.50% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.80% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.77% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.48% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.61% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.25% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.76% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.93% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.39% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 87.85% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.17% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.03% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.06% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.75% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.65% | 83.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.60% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.24% | 98.75% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.72% | 96.37% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.96% | 96.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.91% | 96.21% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.89% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.24% | 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.
| Alnus hirsuta |
| PubChem | 162974824 |
| LOTUS | LTS0240863 |
| wikiData | Q105137810 |