(3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
| Internal ID | 74cfb73f-7e56-449f-b303-6debb2f7041a |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C(=O)CC(C(CO)O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C(=O)C[C@H]([C@H](CO)O)O |
| InChI | InChI=1S/C16H16N2O4/c19-8-14(22)12(20)7-13(21)16-15-10(5-6-17-16)9-3-1-2-4-11(9)18-15/h1-6,12,14,18-20,22H,7-8H2/t12-,14+/m1/s1 |
| InChI Key | RSEGMZMZRFXVDC-OCCSQVGLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16N2O4 |
| Molecular Weight | 300.31 g/mol |
| Exact Mass | 300.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r4s-345-trihydroxy-1-9h-pyrido34-bindol-1-ylpentan-1-one.jpg "2D Structure of (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one")
| 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 | 99.50% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.97% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.90% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.66% | 94.62% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.04% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.43% | 98.59% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.86% | 92.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.42% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.82% | 88.56% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.44% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.36% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.21% | 86.92% |
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.
| Crocus sativus |
| PubChem | 15286683 |
| LOTUS | LTS0217599 |
| wikiData | Q105244588 |