Macralstonine
| Internal ID | 796ad4a9-09f0-4e17-ab8d-519c1eef7b12 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | 1-[(1S,12S,13R,18R)-7-[[(1S,12S,13R,16S,17R,18R)-16-hydroxy-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]-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=C(N4C)C=C(C(=C5)CC6C7CC8C9=C(CC(C7COC6(C)O)N8C)C1=CC=CC=C1N9C)OC |
| SMILES (Isomeric) | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3C4=C(C[C@@H]2N3C)C5=C(N4C)C=C(C(=C5)C[C@@H]6[C@@H]7C[C@H]8C9=C(C[C@@H]([C@@H]7CO[C@]6(C)O)N8C)C1=CC=CC=C1N9C)OC |
| InChI | InChI=1S/C43H52N4O5/c1-22(48)30-19-51-20-31-25(30)14-38-42-29(17-35(31)44(38)3)27-12-23(40(50-7)18-37(27)47(42)6)13-33-26-15-39-41-28(24-10-8-9-11-34(24)46(41)5)16-36(45(39)4)32(26)21-52-43(33,2)49/h8-12,18-19,25-26,31-33,35-36,38-39,49H,13-17,20-21H2,1-7H3/t25-,26+,31+,32+,33+,35-,36-,38-,39-,43-/m0/s1 |
| InChI Key | JGXFRVOHTXTCCH-ODTJQGTCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C43H52N4O5 |
| Molecular Weight | 704.90 g/mol |
| Exact Mass | 704.39377077 g/mol |
| Topological Polar Surface Area (TPSA) | 81.30 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
| 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 | 99.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.54% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.91% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.34% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.93% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.84% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.40% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.35% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.07% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.00% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.22% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.89% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.13% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.93% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.71% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.77% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.67% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.03% | 89.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.58% | 96.67% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.88% | 95.00% |
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 | 59052302 |
| LOTUS | LTS0216300 |
| wikiData | Q105127767 |