(1R,2R,4S,12R,13S,16E)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
| Internal ID | ecf7d496-b25c-493b-9dde-64865f4d25a1 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1R,2R,4S,12R,13S,16E)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H44N4O3/c41-25-9-8-19-40-24(12-13-25)21-35-23-39-18-6-4-2-1-3-5-16-36(43,34(35)40)22-28(29(35)15-20-39)32-33-27(14-17-37-32)26-10-7-11-30(42)31(26)38-33/h1,3,7,10-11,14,17,22,24,29,34,38,42-43H,2,4-6,8-9,12-13,15-16,18-21,23H2/b3-1+/t24-,29-,34+,35-,36-/m0/s1 |
| InChI Key | KYLZDBBEWRTKTG-IQDKKYCSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H44N4O3 |
| Molecular Weight | 580.80 g/mol |
| Exact Mass | 580.34134128 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,12R,13S,16E)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/2c253420-83c2-11ee-8d9d-07c0ef228eb8.jpg "2D Structure of (1R,2R,4S,12R,13S,16E)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-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 | 98.85% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.72% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.45% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.31% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.95% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.92% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.56% | 97.25% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 91.44% | 96.69% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.56% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.82% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.71% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.67% | 88.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.35% | 93.40% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.33% | 99.18% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.30% | 93.04% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.18% | 96.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.12% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.09% | 95.83% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.93% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.50% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.24% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.79% | 100.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.33% | 91.76% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.27% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.18% | 92.62% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.53% | 80.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.07% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.71% | 91.49% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.35% | 96.47% |
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.
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| There are no matching plants. |
| PubChem | 162983429 |
| LOTUS | LTS0215493 |
| wikiData | Q105147779 |