(1S)-1-[[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
| Internal ID | 4e34472c-b00e-4d42-b7ac-56a87bbaf967 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1S)-1-[[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol |
| SMILES (Canonical) | CC=C1CN2CCC3=C(C2CC1CC4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)NC7=CC=CC=C37 |
| SMILES (Isomeric) | C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1C[C@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)NC7=CC=CC=C37 |
| InChI | InChI=1S/C29H32N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-8,15,18,26-27,30-32,34H,9-14,16H2,1H3/b17-2-/t18-,26-,27-/m0/s1 |
| InChI Key | CPBXKOSGZMSCBX-YJGAZOPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32N4O |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25761166 g/mol |
| Topological Polar Surface Area (TPSA) | 67.10 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (1S)-1-[[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/388041a0-8539-11ee-abc4-b51efd914a55.jpg "2D Structure of (1S)-1-[[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol")
| 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 | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 95.83% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.76% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.63% | 98.75% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.64% | 95.51% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.46% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.73% | 97.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.52% | 91.49% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 86.04% | 96.42% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.93% | 90.71% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 83.12% | 97.15% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.97% | 82.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.48% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.38% | 93.40% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.32% | 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.
| Strychnos ngouniensis |
| PubChem | 21724482 |
| LOTUS | LTS0049305 |
| wikiData | Q104967424 |