methyl (13Z)-13-ethylidene-4-[1-(16-hydroxy-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-17-yl)ethyl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
| Internal ID | e0024a05-e10b-446c-b0ba-dc4424d7007a |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | methyl (13Z)-13-ethylidene-4-[1-(16-hydroxy-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-17-yl)ethyl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate |
| SMILES (Canonical) | CC=C1CN2CCC34C(C1CC2C3N(C5=C4C=C(C(=C5)OC)C(C)C6C7CC8C9=C(CC(C7COC6O)N8C)C1=C(N9C)C=CC(=C1)OC)C)C(=O)OC |
| SMILES (Isomeric) | C/C=C/1\CN2CCC34C(C1CC2C3N(C5=C4C=C(C(=C5)OC)C(C)C6C7CC8C9=C(CC(C7COC6O)N8C)C1=C(N9C)C=CC(=C1)OC)C)C(=O)OC |
| InChI | InChI=1S/C44H56N4O6/c1-9-23-20-48-13-12-44-31-15-25(37(52-7)19-34(31)47(5)41(44)36(48)16-26(23)39(44)43(50)53-8)22(2)38-28-17-35-40-29(18-33(45(35)3)30(28)21-54-42(38)49)27-14-24(51-6)10-11-32(27)46(40)4/h9-11,14-15,19,22,26,28,30,33,35-36,38-39,41-42,49H,12-13,16-18,20-21H2,1-8H3/b23-9+ |
| InChI Key | YFNMZMAFDYJGFF-NUGSKGIGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H56N4O6 |
| Molecular Weight | 736.90 g/mol |
| Exact Mass | 736.41998552 g/mol |
| Topological Polar Surface Area (TPSA) | 88.90 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of methyl (13Z)-13-ethylidene-4-[1-(16-hydroxy-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-17-yl)ethyl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bf02eb30-859b-11ee-af57-b9bdc93a0ccc.jpg "2D Structure of methyl (13Z)-13-ethylidene-4-[1-(16-hydroxy-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-17-yl)ethyl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-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 | 99.05% | 96.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 98.12% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 94.01% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.01% | 95.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.81% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.35% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.50% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.44% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.48% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.34% | 97.14% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 89.10% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.41% | 96.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 87.19% | 95.12% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.96% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.61% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.38% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.89% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.60% | 90.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.46% | 96.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.05% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.04% | 92.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.82% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.45% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 80.65% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
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 |
| PubChem | 14191551 |
| LOTUS | LTS0033779 |
| wikiData | Q105347695 |