Methyl 14-(hydroxymethyl)-16-methoxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
| Internal ID | d9df8a90-2c2b-425e-8940-8bfca20f9b56 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl 14-(hydroxymethyl)-16-methoxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate |
| SMILES (Canonical) | COC1C2C(CC3C4=C(CCN3C2CO)C5=CC=CC=C5N4)C(=CN1)C(=O)OC |
| SMILES (Isomeric) | COC1C2C(CC3C4=C(CCN3C2CO)C5=CC=CC=C5N4)C(=CN1)C(=O)OC |
| InChI | InChI=1S/C22H27N3O4/c1-28-21-19-14(15(10-23-21)22(27)29-2)9-17-20-13(7-8-25(17)18(19)11-26)12-5-3-4-6-16(12)24-20/h3-6,10,14,17-19,21,23-24,26H,7-9,11H2,1-2H3 |
| InChI Key | KIFHIEFFBLMWAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H27N3O4 |
| Molecular Weight | 397.50 g/mol |
| Exact Mass | 397.20015635 g/mol |
| Topological Polar Surface Area (TPSA) | 86.80 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of Methyl 14-(hydroxymethyl)-16-methoxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b00e25f0-8535-11ee-b752-d5adb94c7213.jpg "2D Structure of Methyl 14-(hydroxymethyl)-16-methoxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.23% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 90.11% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.89% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 89.20% | 97.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.46% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.05% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.42% | 95.83% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.71% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.32% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.30% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.28% | 90.00% |
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.
| Neolamarckia cadamba |
| PubChem | 75605179 |
| LOTUS | LTS0255641 |
| wikiData | Q105141474 |