1-[(1R,9R,10R,11R,12E,17S)-12-ethylidene-10-[(1R,9S,12S,13R,14E,19S,21S)-14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
| Internal ID | 7cca3fcd-2bd8-42b7-872a-b6453f8a918a |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | 1-[(1R,9R,10R,11R,12E,17S)-12-ethylidene-10-[(1R,9S,12S,13R,14E,19S,21S)-14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H46N4O2/c1-4-24-20-41-16-14-39-30-11-7-9-13-32(30)44-36(39)28(26(24)18-33(39)41)22-46-38(44)35-27-19-34-40(15-17-42(34)21-25(27)5-2)29-10-6-8-12-31(29)43(23(3)45)37(35)40/h4-13,26-28,33-38H,14-22H2,1-3H3/b24-4-,25-5-/t26-,27-,28-,33-,34-,35+,36-,37+,38-,39+,40+/m0/s1 |
| InChI Key | DOUZLKPMUCNEOS-ICZXUACSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H46N4O2 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.36207672 g/mol |
| Topological Polar Surface Area (TPSA) | 39.30 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 1-[(1R,9R,10R,11R,12E,17S)-12-ethylidene-10-[(1R,9S,12S,13R,14E,19S,21S)-14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/99694ed0-85b3-11ee-9aa9-8b868d853180.jpg "2D Structure of 1-[(1R,9R,10R,11R,12E,17S)-12-ethylidene-10-[(1R,9S,12S,13R,14E,19S,21S)-14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-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 | 98.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.66% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.21% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.13% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.75% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.09% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.26% | 85.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.99% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.63% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.17% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.08% | 89.62% |
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.
| Strychnos variabilis |
| PubChem | 163194961 |
| LOTUS | LTS0075709 |
| wikiData | Q104986273 |