methyl (1R,9R,16R,18S,21S)-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
| Internal ID | 8c841cab-b9a2-495d-98ee-41b46c748851 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1R,9R,16R,18S,21S)-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate |
| SMILES (Canonical) | CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C6=CC7=C(C=C6)NC89C71CCN2C1C(CCC2)(CC8)CC9C(=O)OC |
| SMILES (Isomeric) | CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)C6=CC7=C(C=C6)N[C@]89[C@]71CCN2[C@H]1[C@](CCC2)(CC8)C[C@@H]9C(=O)OC |
| InChI | InChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-30-28(22-25)39-17-21-43-19-7-14-38(36(39)43)15-16-40(39,41-30)29(23-38)35(45)46-2/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32+,34+,36+,37-,38-,39-,40-/m1/s1 |
| InChI Key | BIJHVDNGQCIFEQ-QMYAWGHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H48N4O2 |
| Molecular Weight | 616.80 g/mol |
| Exact Mass | 616.37772679 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9R,16R,18S,21S)-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2ea95600-87e9-11ee-99ce-5db7eb822afd.jpg "2D Structure of methyl (1R,9R,16R,18S,21S)-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-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 | 98.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.77% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.84% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.32% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.36% | 90.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 91.35% | 90.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.56% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.35% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.81% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.01% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.35% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.74% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.77% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.76% | 93.03% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.73% | 92.67% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.42% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.38% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.62% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.29% | 98.75% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.84% | 96.39% |
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.
| Hunteria zeylanica |
| Kopsia dasyrachis |
| Kopsia macrophylla |
| PubChem | 162930401 |
| LOTUS | LTS0219468 |
| wikiData | Q104936542 |