1-[6-Methoxy-7-[(16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)methyl]-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone
| Internal ID | 460872dc-f6e0-412b-8eb1-9acb23bbc4b8 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | 1-[6-methoxy-7-[(16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)methyl]-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=C(N4C)C=C(C(=C5)CC6C7CC8C9=C(CC(C7COC6(C)OC)N8C)C1=CC=CC=C1N9C)OC |
| SMILES (Isomeric) | CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=C(N4C)C=C(C(=C5)CC6C7CC8C9=C(CC(C7COC6(C)OC)N8C)C1=CC=CC=C1N9C)OC |
| InChI | InChI=1S/C44H54N4O5/c1-23(49)31-20-52-21-32-26(31)15-39-43-30(18-36(32)45(39)3)28-13-24(41(50-7)19-38(28)48(43)6)14-34-27-16-40-42-29(25-11-9-10-12-35(25)47(42)5)17-37(46(40)4)33(27)22-53-44(34,2)51-8/h9-13,19-20,26-27,32-34,36-37,39-40H,14-18,21-22H2,1-8H3 |
| InChI Key | FFYCXVQLZQFJFL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H54N4O5 |
| Molecular Weight | 718.90 g/mol |
| Exact Mass | 718.40942084 g/mol |
| Topological Polar Surface Area (TPSA) | 70.30 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of 1-[6-Methoxy-7-[(16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)methyl]-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/13615f50-8495-11ee-85f1-331542929014.jpg "2D Structure of 1-[6-Methoxy-7-[(16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)methyl]-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone")
| 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 | 99.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.08% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.54% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.12% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.05% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.79% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.44% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.62% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.72% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.42% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.64% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.32% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.48% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.38% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.20% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.44% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.05% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.81% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.69% | 94.00% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 80.57% | 87.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.30% | 96.67% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.25% | 95.71% |
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 rostrata |
| PubChem | 85156080 |
| LOTUS | LTS0106640 |
| wikiData | Q104994735 |