CID 163195583
| Internal ID | 8aeb397f-6572-49ec-8f5b-fd8855572de0 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | |
| SMILES (Canonical) | CN1CCC2=CC(=C(C3=C2C1CC34CCC5(C(C4)OC)C6=C(CCN5)C7=CC(=C(C=C7N6)OC)OC)O)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C(C3=C2[C@@H]1C[C@@]34CC[C@]5([C@H](C4)OC)C6=C(CCN5)C7=CC(=C(C=C7N6)OC)OC)O)OC |
| InChI | InChI=1S/C31H39N3O5/c1-34-11-7-17-12-24(38-4)28(35)27-26(17)21(34)15-30(27)8-9-31(25(16-30)39-5)29-18(6-10-32-31)19-13-22(36-2)23(37-3)14-20(19)33-29/h12-14,21,25,32-33,35H,6-11,15-16H2,1-5H3/t21-,25-,30+,31-/m0/s1 |
| InChI Key | ZEQJFLRBPFWVDX-QMAOYEQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H39N3O5 |
| Molecular Weight | 533.70 g/mol |
| Exact Mass | 533.28897135 g/mol |
| Topological Polar Surface Area (TPSA) | 88.20 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
| 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 | 99.57% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 97.67% | 91.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.54% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.17% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.76% | 91.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.67% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.48% | 93.40% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.89% | 91.03% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.82% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.31% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.32% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.35% | 94.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 88.77% | 92.50% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.55% | 90.95% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 87.28% | 88.48% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.95% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.68% | 92.62% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.66% | 94.78% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 85.45% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.32% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.22% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.00% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.79% | 89.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.52% | 97.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.68% | 96.77% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.59% | 96.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.06% | 91.96% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.32% | 91.79% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.13% | 96.39% |
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.
| Roemeria refracta |
| PubChem | 163195583 |
| LOTUS | LTS0218530 |
| wikiData | Q105373524 |