(2S)-3alpha-Ethenyl-2beta-(beta-D-glucopyranosyloxy)-3,4-dihydro-4alpha-[[(1S,3R)-2,3,4,9-tetrahydro-3-carboxy-1H-pyrido[3,4-b]indol-1-yl]methyl]-2H-pyran-5-carboxylic acid 5-methyl ester
| Internal ID | 7f00b7b0-bce3-4b21-bbee-c27b7fd20154 |
| 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]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid |
| SMILES (Canonical) | COC(=O)C1=COC(C(C1CC2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=COC(C(C1CC2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C28H34N2O11/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/h3-7,11-12,14,18-20,22-24,27-34H,1,8-10H2,2H3,(H,35,36) |
| InChI Key | LHKZIVMTXZLOTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34N2O11 |
| Molecular Weight | 574.60 g/mol |
| Exact Mass | 574.21625990 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of (2S)-3alpha-Ethenyl-2beta-(beta-D-glucopyranosyloxy)-3,4-dihydro-4alpha-[[(1S,3R)-2,3,4,9-tetrahydro-3-carboxy-1H-pyrido[3,4-b]indol-1-yl]methyl]-2H-pyran-5-carboxylic acid 5-methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/9d856e90-871a-11ee-a02e-eb0bfbab5aab.jpg "2D Structure of (2S)-3alpha-Ethenyl-2beta-(beta-D-glucopyranosyloxy)-3,4-dihydro-4alpha-[[(1S,3R)-2,3,4,9-tetrahydro-3-carboxy-1H-pyrido[3,4-b]indol-1-yl]methyl]-2H-pyran-5-carboxylic acid 5-methyl ester")
| 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 | 98.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.62% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.67% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.46% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.78% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.77% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.20% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.05% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.48% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.98% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.57% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.29% | 94.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.45% | 92.62% |
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.
| Chimarrhis turbinata |
| Psychotria bahiensis |
| Simira rubescens |
| Stenostomum acreanum |
| Uncaria tomentosa |
| PubChem | 53463172 |
| LOTUS | LTS0139618 |
| wikiData | Q105151828 |