methyl (Z)-3-[[1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate
| Internal ID | 96e9ef3f-c7f7-4360-8b80-45c0fb5d6506 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | methyl (Z)-3-[[1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate |
| SMILES (Canonical) | CC(C1=C2C(=CC(=N1)C(=O)NC=CC(=O)OC)C3=CC=CC=C3N2)O |
| SMILES (Isomeric) | C[C@@H](C1=C2C(=CC(=N1)C(=O)N/C=C\C(=O)OC)C3=CC=CC=C3N2)O |
| InChI | InChI=1S/C18H17N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-10,20,22H,1-2H3,(H,19,24)/b8-7-/t10-/m0/s1 |
| InChI Key | WZPSGPNOBZBZCX-DMEOUFDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17N3O4 |
| Molecular Weight | 339.30 g/mol |
| Exact Mass | 339.12190603 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl (Z)-3-[[1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-z-3-1-1s-1-hydroxyethyl-9h-pyrido34-bindole-3-carbonylaminoprop-2-enoate.jpg "2D Structure of methyl (Z)-3-[[1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.26% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.63% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.46% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.77% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.48% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.23% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.67% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.36% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.36% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.11% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.87% | 94.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.63% | 97.00% |
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.
| Stellaria dichotoma |
| PubChem | 71613610 |
| LOTUS | LTS0108774 |
| wikiData | Q105323385 |