Methyl (14E)-19-[(benzoyloxy)methyl]-14-ethylidene-6-methoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3(8),4,6-triene-19-carboxylate
| Internal ID | db6f2c29-f2ee-4119-9798-cdaaddd8dd90 |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (1R,9S,11S,14E,15S,17S,19R)-19-(benzoyloxymethyl)-14-ethylidene-6-methoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C(C45C3(N(C6=C4C=C(C=C6)OC)C)OC2C5)(COC(=O)C7=CC=CC=C7)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(N(C6=C4C=C(C=C6)OC)C)O[C@H]2C5)(COC(=O)C7=CC=CC=C7)C(=O)OC |
| InChI | InChI=1S/C30H32N2O6/c1-5-18-16-32-24-14-21(18)28(27(34)36-4,17-37-26(33)19-9-7-6-8-10-19)29-15-25(32)38-30(24,29)31(2)23-12-11-20(35-3)13-22(23)29/h5-13,21,24-25H,14-17H2,1-4H3/b18-5-/t21-,24-,25-,28-,29-,30-/m0/s1 |
| InChI Key | PRAPTEFMRAWCAM-OAJBDANUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H32N2O6 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.22603674 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 3.50 |
| BDBM50308529 |
| Methyl (14E)-19-[(benzoyloxy)methyl]-14-ethylidene-6-methoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3(8),4,6-triene-19-carboxylate |
![2D Structure of Methyl (14E)-19-[(benzoyloxy)methyl]-14-ethylidene-6-methoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3(8),4,6-triene-19-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3eb23880-8626-11ee-b016-dd9ed68c7be5.jpg "2D Structure of Methyl (14E)-19-[(benzoyloxy)methyl]-14-ethylidene-6-methoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3(8),4,6-triene-19-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 | 98.82% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 98.57% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.40% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.79% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.50% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.31% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.42% | 95.93% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.61% | 87.16% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 88.23% | 80.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.68% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.16% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.12% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.08% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.70% | 91.07% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 86.09% | 81.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.55% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.73% | 87.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.41% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.88% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.00% | 96.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.95% | 91.19% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.61% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.33% | 95.50% |
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 macrophylla |
| Alstonia muelleriana |
| PubChem | 46229153 |
| LOTUS | LTS0176532 |
| wikiData | Q105213582 |