methyl (1R,12R,13R,14S)-13-(hydroxymethyl)-14-prop-1-enyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
| Internal ID | ceffce55-aac8-470b-baa5-64d148f322d0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (1R,12R,13R,14S)-13-(hydroxymethyl)-14-prop-1-enyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| SMILES (Canonical) | CC=CC12CCN3C(C1(CO)C(=O)OC)CC4=C(C3C2)NC5=CC=CC=C45 |
| SMILES (Isomeric) | CC=C[C@@]12CCN3[C@@H]([C@]1(CO)C(=O)OC)CC4=C([C@H]3C2)NC5=CC=CC=C45 |
| InChI | InChI=1S/C22H26N2O3/c1-3-8-21-9-10-24-17(12-21)19-15(14-6-4-5-7-16(14)23-19)11-18(24)22(21,13-25)20(26)27-2/h3-8,17-18,23,25H,9-13H2,1-2H3/t17-,18-,21+,22-/m1/s1 |
| InChI Key | QKDZPXLVEASJMP-RPHTVSPISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O3 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl (1R,12R,13R,14S)-13-(hydroxymethyl)-14-prop-1-enyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/61ebe4a0-853b-11ee-99b1-691113487c71.jpg "2D Structure of methyl (1R,12R,13R,14S)-13-(hydroxymethyl)-14-prop-1-enyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate")
| 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 | 99.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.15% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.31% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.55% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.62% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 88.63% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.48% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.30% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.02% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.30% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.53% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.25% | 88.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.95% | 96.61% |
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.
| Kopsia arborea |
| PubChem | 163007541 |
| LOTUS | LTS0155207 |
| wikiData | Q105223043 |