1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid
| Internal ID | 2e1a9e61-d607-4131-9879-ed302375e43a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid |
| SMILES (Canonical) | COC(=O)C1=COC(C(C1CC2=NC(CC3=C2NC4=CC=CC=C34)C(=O)O)C=C)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=COC(C(C1CC2=NC(CC3=C2NC4=CC=CC=C34)C(=O)O)C=C)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C28H32N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,19-20,22-24,27-28,30-34H,1,8-10H2,2H3,(H,35,36) |
| InChI Key | SLKJMXHSQYQASX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32N2O11 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.20060984 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ffaf9530-86a0-11ee-a622-d338ea6717f2.jpg "2D Structure of 1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.91% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.26% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.88% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.36% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 88.66% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.01% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.50% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.11% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.09% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.05% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.40% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.29% | 95.83% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.12% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.75% | 86.33% |
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.
| Uncaria tomentosa |
| PubChem | 163063645 |
| LOTUS | LTS0081568 |
| wikiData | Q105255383 |