methyl (E)-2-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoate
| Internal ID | 65ef10b2-bce2-4cbd-8f54-ba593ca27b42 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (E)-2-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30N2O8/c1-3-14-11-29-9-8-16-15-6-4-5-7-19(15)28-22(16)20(29)10-17(14)18(26(34)35-2)13-36-27-25(33)24(32)23(31)21(12-30)37-27/h3-9,13,17,21,23-25,27,30-33H,10-12H2,1-2H3/b14-3-,18-13+/t17-,21+,23+,24-,25+,27+/m0/s1 |
| InChI Key | RQOSKKZXFRIGDC-FWWAYKISSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H30N2O8 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.20021592 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of methyl (E)-2-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d5709aa0-83ee-11ee-ad0d-514a29719a38.jpg "2D Structure of methyl (E)-2-[(2S,3E)-3-ethylidene-2,4-dihydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.97% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.64% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.99% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.92% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.20% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.32% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.41% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 88.13% | 97.50% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 88.04% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.00% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.98% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.75% | 97.53% |
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.
| Buxus microphylla |
| Buxus sempervirens |
| Rauvolfia serpentina |
| PubChem | 101217063 |
| LOTUS | LTS0122460 |
| wikiData | Q105013200 |