(2S,3R,12bR)-3-ethenyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
| Internal ID | 6f9c7b48-9209-4524-ad92-0a34091fd56a |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (2S,3R,12bR)-3-ethenyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine |
| SMILES (Canonical) | COC1=CC2=C(C=C1)NC3=C2CCNC3CC4CC5C6=C(CCN5CC4C=C)C7=C(N6)C=CC(=C7)OC |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)NC3=C2CCN[C@@H]3C[C@H]4C[C@@H]5C6=C(CCN5C[C@@H]4C=C)C7=C(N6)C=CC(=C7)OC |
| InChI | InChI=1S/C31H36N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h4-8,15-16,18-19,28-29,32-34H,1,9-14,17H2,2-3H3/t18-,19-,28+,29+/m0/s1 |
| InChI Key | MKRBLBZRPCFROB-PITNESRCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36N4O2 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28382640 g/mol |
| Topological Polar Surface Area (TPSA) | 65.30 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,12bR)-3-ethenyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine](https://plantaedb.com/storage/docs/compounds/2023/11/f00ea040-8531-11ee-aac3-a126e4079a90.jpg "2D Structure of (2S,3R,12bR)-3-ethenyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 97.02% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.37% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.94% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.56% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.17% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.09% | 91.49% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 93.42% | 95.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.61% | 93.31% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.74% | 92.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.72% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.78% | 98.95% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.44% | 91.65% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.74% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.26% | 98.75% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.39% | 94.66% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.34% | 88.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.20% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.98% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.65% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.25% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.07% | 92.62% |
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.
| Cinchona calisaya |
| PubChem | 163193172 |
| LOTUS | LTS0217893 |
| wikiData | Q105166160 |