methyl 2-[[(1S,2S,19S,22R)-20-hydroxy-7,8,9,12,13,14,28,29,30,33,34-undecamethoxy-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-35-yl]oxy]-3,4,5-trimethoxybenzoate
| Internal ID | 5152aae7-f4af-4373-a861-3586d50cd46c |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | methyl 2-[[(1S,2S,19S,22R)-20-hydroxy-7,8,9,12,13,14,28,29,30,33,34-undecamethoxy-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-35-yl]oxy]-3,4,5-trimethoxybenzoate |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)C(=O)OCC3C(C4C(C(O3)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)OC)OC)OC)OC)OC)OC)OC(=O)C7=CC(=C(C(=C72)OC)OC)OC8=C(C(=C(C=C8C(=O)OC)OC)OC)OC)OC)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)C(=O)OC[C@@H]3[C@@H]([C@H]4[C@@H](C(O3)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)OC)OC)OC)OC)OC)OC)OC(=O)C7=CC(=C(C(=C72)OC)OC)OC8=C(C(=C(C=C8C(=O)OC)OC)OC)OC)OC)OC |
| InChI | InChI=1S/C56H58O27/c1-63-27-16-22-33(44(72-10)38(27)67-5)36-25(19-31(42(71-9)47(36)75-13)79-37-26(51(57)77-15)20-30(66-4)41(70-8)48(37)76-14)53(59)81-43-32(21-78-52(22)58)80-56(62)50-49(43)82-54(60)23-17-28(64-2)39(68-6)45(73-11)34(23)35-24(55(61)83-50)18-29(65-3)40(69-7)46(35)74-12/h16-20,32,43,49-50,56,62H,21H2,1-15H3/t32-,43+,49+,50+,56?/m1/s1 |
| InChI Key | HDCKHJXOWWMVFQ-ZVTBMMOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H58O27 |
| Molecular Weight | 1163.00 g/mol |
| Exact Mass | 1162.31654657 g/mol |
| Topological Polar Surface Area (TPSA) | 299.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of methyl 2-[[(1S,2S,19S,22R)-20-hydroxy-7,8,9,12,13,14,28,29,30,33,34-undecamethoxy-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-35-yl]oxy]-3,4,5-trimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/332e68f0-86b3-11ee-864c-f3667db89763.jpg "2D Structure of methyl 2-[[(1S,2S,19S,22R)-20-hydroxy-7,8,9,12,13,14,28,29,30,33,34-undecamethoxy-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-35-yl]oxy]-3,4,5-trimethoxybenzoate")
| 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 | 95.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.49% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.11% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.89% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.77% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.67% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.62% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.59% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.53% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.26% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.53% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.57% | 97.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.42% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.16% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.66% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.28% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.09% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.97% | 89.00% |
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 japonica |
| PubChem | 101596476 |
| LOTUS | LTS0200512 |
| wikiData | Q104401780 |