(3R,6'R,7'R,8'aS)-6'-ethenyl-6-hydroxy-7-[(2R)-1-methylpyrrolidin-2-yl]-7'-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-one
| Internal ID | eb7cd3fb-ae18-4e8b-b951-c98fc84eb20c |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (3R,6'R,7'R,8'aS)-6'-ethenyl-6-hydroxy-7-[(2R)-1-methylpyrrolidin-2-yl]-7'-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-one |
| SMILES (Canonical) | CN1CCCC1C2=C(C=CC3=C2NC(=O)C34CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O |
| SMILES (Isomeric) | CN1CCC[C@@H]1C2=C(C=CC3=C2NC(=O)[C@]34CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O |
| InChI | InChI=1S/C35H43N5O2/c1-4-21-20-40-17-14-35(25-11-12-29(41)31(33(25)37-34(35)42)27-10-7-15-38(27)2)30(40)19-22(21)18-28-32-24(13-16-39(28)3)23-8-5-6-9-26(23)36-32/h4-6,8-9,11-12,21-22,27-28,30,36,41H,1,7,10,13-20H2,2-3H3,(H,37,42)/t21-,22-,27+,28-,30-,35+/m0/s1 |
| InChI Key | AMTATQQZOONDAP-SNKJFTPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H43N5O2 |
| Molecular Weight | 565.70 g/mol |
| Exact Mass | 565.34167563 g/mol |
| Topological Polar Surface Area (TPSA) | 74.80 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (3R,6'R,7'R,8'aS)-6'-ethenyl-6-hydroxy-7-[(2R)-1-methylpyrrolidin-2-yl]-7'-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a0f9d3a0-8842-11ee-b943-3fe4b5673cec.jpg "2D Structure of (3R,6'R,7'R,8'aS)-6'-ethenyl-6-hydroxy-7-[(2R)-1-methylpyrrolidin-2-yl]-7'-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.90% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.86% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 97.70% | 95.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.74% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.57% | 93.40% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.20% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.18% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.99% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.64% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.27% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.45% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.30% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.03% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.00% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.77% | 97.25% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.55% | 80.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.46% | 93.03% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.74% | 91.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.71% | 88.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.24% | 92.94% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.17% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.63% | 91.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.34% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.19% | 97.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.18% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.78% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.31% | 98.75% |
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 usambarensis |
| PubChem | 163189724 |
| LOTUS | LTS0136682 |
| wikiData | Q104914931 |