19-[(1R)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
| Internal ID | 58255442-ca4b-4670-962d-539ee0325c95 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 19-[(1R)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one |
| SMILES (Canonical) | CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O |
| SMILES (Isomeric) | C[C@H](C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O |
| InChI | InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3/t11-/m1/s1 |
| InChI Key | NDHJXXLIRWAMEN-LLVKDONJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H17N3O2 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 69.20 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 19-[(1R)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/349ca6a0-84bc-11ee-b65e-a59e8a99abec.jpg "2D Structure of 19-[(1R)-1-hydroxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.54% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.19% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.35% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.58% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.49% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.30% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.59% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.71% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.78% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.05% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.93% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.43% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.36% | 97.00% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 86.06% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.88% | 93.99% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.75% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.25% | 94.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.56% | 92.98% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.25% | 85.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
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.
| Nauclea officinalis |
| Strychnos angustiflora |
| PubChem | 154496150 |
| LOTUS | LTS0204801 |
| wikiData | Q105177548 |