(1R,2R,4R,5Z,12R,13S,15Z,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol
| Internal ID | 2a815a7d-154f-4ca6-8adf-08d23dfdddf1 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1R,2R,4R,5Z,12R,13S,15Z,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol |
| SMILES (Canonical) | C1CCN2C(CC34C2C5(CC=CC(CCCCN(C3)CCC4C(=C5)C6=NC=CC7=C6NC8=CC=CC=C78)O)O)C=CC1 |
| SMILES (Isomeric) | C1CCN2[C@H](C[C@]34[C@@H]2[C@@]5(C/C=C\[C@@H](CCCCN(C3)CC[C@H]4C(=C5)C6=NC=CC7=C6NC8=CC=CC=C78)O)O)/C=C\C1 |
| InChI | InChI=1S/C36H44N4O2/c41-26-11-6-8-19-39-21-16-30-29(32-33-28(15-18-37-32)27-13-4-5-14-31(27)38-33)23-36(42,17-9-12-26)34-35(30,24-39)22-25-10-3-1-2-7-20-40(25)34/h3-5,9-10,12-15,18,23,25-26,30,34,38,41-42H,1-2,6-8,11,16-17,19-22,24H2/b10-3-,12-9-/t25-,26+,30-,34+,35-,36-/m0/s1 |
| InChI Key | MEENDJHJWGTWGE-DZTXGRHRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H44N4O2 |
| Molecular Weight | 564.80 g/mol |
| Exact Mass | 564.34642666 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R,5Z,12R,13S,15Z,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/f2d929d0-870d-11ee-b8d7-6da6ea3d5824.jpg "2D Structure of (1R,2R,4R,5Z,12R,13S,15Z,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.90% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.88% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.57% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.04% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.61% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.14% | 85.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 89.80% | 96.39% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.73% | 92.94% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.27% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.70% | 90.08% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.52% | 94.08% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.12% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.54% | 94.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.24% | 93.04% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.12% | 93.10% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.02% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.81% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.42% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.04% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.86% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.76% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.62% | 97.64% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.54% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.76% | 92.97% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.57% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.74% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.22% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.07% | 94.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.67% | 85.49% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.13% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.29% | 98.33% |
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 | 101945839 |
| LOTUS | LTS0123188 |
| wikiData | Q105162175 |