methyl 4a-hydroxy-7-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
| Internal ID | 25a05af2-fc35-466c-bb8c-c59affbfbb41 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | methyl 4a-hydroxy-7-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)OCC2=CCC3(C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)OCC2=CCC3(C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O |
| InChI | InChI=1S/C25H30O14/c1-34-15-7-11(3-4-14(15)27)21(31)36-9-12-5-6-25(33)13(22(32)35-2)10-37-23(17(12)25)39-24-20(30)19(29)18(28)16(8-26)38-24/h3-5,7,10,16-20,23-24,26-30,33H,6,8-9H2,1-2H3 |
| InChI Key | AZLWQZHYZULOEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O14 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of methyl 4a-hydroxy-7-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cd6a4490-85c4-11ee-916b-97fef0f88426.jpg "2D Structure of methyl 4a-hydroxy-7-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate")
| 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 | 99.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.23% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.56% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.89% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.51% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.75% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.33% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.14% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.83% | 98.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.66% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.09% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.87% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.72% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.36% | 96.61% |
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.
| Amphilophium crucigerum |
| PubChem | 73307009 |
| LOTUS | LTS0074949 |
| wikiData | Q104921785 |