(1R)-1-[[(5R,7S,9R)-4,9-dimethyl-8-oxo-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]methyl]-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
| Internal ID | 42aee4cf-70b3-41bb-83d5-f22159cdcd0e |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1R)-1-[[(5R,7S,9R)-4,9-dimethyl-8-oxo-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]methyl]-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde |
| SMILES (Canonical) | CC1C(=O)C(CC2C3=C(CCN2C)C4=CC=CC=C4N13)CC5C6=C(CCN5C=O)C7=C(N6)C=CC(=C7)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)[C@@H](C[C@@H]2C3=C(CCN2C)C4=CC=CC=C4N13)C[C@@H]5C6=C(CCN5C=O)C7=C(N6)C=CC(=C7)O |
| InChI | InChI=1S/C30H32N4O3/c1-17-30(37)18(14-27-29-22(9-11-32(27)2)20-5-3-4-6-25(20)34(17)29)13-26-28-21(10-12-33(26)16-35)23-15-19(36)7-8-24(23)31-28/h3-8,15-18,26-27,31,36H,9-14H2,1-2H3/t17-,18-,26-,27-/m1/s1 |
| InChI Key | LPKTWYBNAVVZIC-DJNOREOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32N4O3 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.24744090 g/mol |
| Topological Polar Surface Area (TPSA) | 81.60 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (1R)-1-[[(5R,7S,9R)-4,9-dimethyl-8-oxo-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]methyl]-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/1545d820-8766-11ee-bcb1-b39bb1d1e2ef.jpg "2D Structure of (1R)-1-[[(5R,7S,9R)-4,9-dimethyl-8-oxo-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]methyl]-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.90% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.28% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.73% | 93.40% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.70% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.70% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.60% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.12% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.19% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.15% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.72% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.50% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.27% | 95.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.55% | 90.71% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.92% | 95.51% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.11% | 96.39% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.89% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.26% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.06% | 94.75% |
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.
| Strychnos johnsonii |
| PubChem | 163190273 |
| LOTUS | LTS0235943 |
| wikiData | Q105155219 |