(2S,3S,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
| Internal ID | dd26fefe-d8c2-4043-9b49-51a3f1b46e93 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2S,3S,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| SMILES (Canonical) | C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC3C4=C(CCN3)C5=CC=CC=C5N4 |
| SMILES (Isomeric) | C=C[C@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)C[C@H]3C4=C(CCN3)C5=CC=CC=C5N4 |
| InChI | InChI=1S/C26H32N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-6,11-12,15,18-19,21-23,25-32H,1,7-10H2,(H,33,34)/t12-,15-,18-,19+,21+,22-,23+,25-,26-/m0/s1 |
| InChI Key | CMMIVMFGFIBAGC-NKCVCUGUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32N2O9 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.21078060 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dcba8290-85f2-11ee-9852-d54992981a8a.jpg "2D Structure of (2S,3S,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-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 | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.29% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.86% | 91.49% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.33% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.93% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.49% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.54% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.06% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.71% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.63% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 85.96% | 97.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.61% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.13% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.26% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.80% | 93.00% |
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.
| Chimarrhis turbinata |
| Strychnos axillaris |
| PubChem | 154497530 |
| LOTUS | LTS0078253 |
| wikiData | Q104964855 |