methyl (1R,13Z,16S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
| Internal ID | bb4c5a4a-55a9-40a3-b907-960f7445736a |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (1R,13Z,16S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C4(C2CC5(C3N(C6=CC=CC=C65)C)C4O)C(=O)OC |
| SMILES (Isomeric) | C/C=C/1\CN2[C@H]3C[C@@]45C(C2CC1C3(C4O)C(=O)OC)N(C6=CC=CC=C56)C |
| InChI | InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4+/t14?,16?,17-,18?,19?,21+,22?/m0/s1 |
| InChI Key | DOUQNGAJTIRQPP-OGGCLKGLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H26N2O3 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 2.10 |
| 2506-26-5 |
| methyl (Z)-ethylidene-hydroxy-methyl-[?]carboxylate |
![2D Structure of methyl (1R,13Z,16S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/065faa80-83a9-11ee-b709-6d49114a4412.jpg "2D Structure of methyl (1R,13Z,16S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-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 | 97.60% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.72% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.43% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.22% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.20% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 86.12% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.79% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.67% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.15% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.17% | 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.
| Alstonia angustifolia |
| Alstonia coriacea |
| Alstonia macrophylla |
| Alstonia muelleriana |
| Vinca major |
| PubChem | 6436186 |
| LOTUS | LTS0188686 |
| wikiData | Q105104200 |