(Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-(9H-pyrido[3,4-b]indol-1-yl)-4,15-diazatetracyclo[11.5.2.14,18.014,18]henicosa-9,19-dien-15-yl]hex-2-enoic acid
| Internal ID | 0f6ad924-8993-4ab8-896b-9bed3ef4e0ad |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-(9H-pyrido[3,4-b]indol-1-yl)-4,15-diazatetracyclo[11.5.2.14,18.014,18]henicosa-9,19-dien-15-yl]hex-2-enoic acid |
| SMILES (Canonical) | C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC(=O)N4CCCC=CC(=O)O)O)C5=NC=CC6=C5NC7=CC=CC=C67 |
| SMILES (Isomeric) | C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)CC(=O)N4CCC/C=C\C(=O)O)O)C5=NC=CC6=C5NC7=CC=CC=C67 |
| InChI | InChI=1S/C36H42N4O4/c41-30-23-35-24-39-19-10-4-2-1-3-9-17-36(44,34(35)40(30)20-11-5-6-14-31(42)43)22-27(28(35)16-21-39)32-33-26(15-18-37-32)25-12-7-8-13-29(25)38-33/h1,3,6-8,12-15,18,22,28,34,38,44H,2,4-5,9-11,16-17,19-21,23-24H2,(H,42,43)/b3-1-,14-6-/t28-,34+,35-,36-/m0/s1 |
| InChI Key | XYVSFWIZDFYJPS-YCLMMPFWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H42N4O4 |
| Molecular Weight | 594.70 g/mol |
| Exact Mass | 594.32060583 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-(9H-pyrido[3,4-b]indol-1-yl)-4,15-diazatetracyclo[11.5.2.14,18.014,18]henicosa-9,19-dien-15-yl]hex-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5a79ef40-8739-11ee-873c-f39885229f91.jpg "2D Structure of (Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-(9H-pyrido[3,4-b]indol-1-yl)-4,15-diazatetracyclo[11.5.2.14,18.014,18]henicosa-9,19-dien-15-yl]hex-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.86% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.46% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.09% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.35% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.39% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.14% | 94.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.29% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.92% | 97.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.90% | 94.62% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 88.53% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.82% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.75% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.57% | 93.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.37% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.08% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.94% | 98.59% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.85% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.59% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.19% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.74% | 94.23% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.16% | 95.92% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.51% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.44% | 96.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.58% | 90.71% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.22% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.03% | 97.50% |
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.
| There are no matching plants. |
| PubChem | 90683389 |
| LOTUS | LTS0100451 |
| wikiData | Q105344696 |