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]-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
| Internal ID | 0d85a77f-5bd6-4ff3-9994-b6ae81181d1f |
| 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]-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone |
| SMILES (Canonical) | CC=C1CN2CCC34C2CC1C5C3N(C(OC5)C6C7CC8C9(C6N(C1=C9C=CC=C1O)C(=O)C)CCN8CC7=CC)C1=CC=CC=C41 |
| SMILES (Isomeric) | C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]6[C@H]\7C[C@H]8[C@@]9([C@@H]6N(C1=C9C=CC=C1O)C(=O)C)CCN8C/C7=C/C)C1=CC=CC=C41 |
| InChI | InChI=1S/C40H46N4O3/c1-4-23-19-41-15-13-39-28-9-6-7-11-30(28)44-36(39)27(25(23)17-32(39)41)21-47-38(44)34-26-18-33-40(14-16-42(33)20-24(26)5-2)29-10-8-12-31(46)35(29)43(22(3)45)37(34)40/h4-12,25-27,32-34,36-38,46H,13-21H2,1-3H3/b23-4-,24-5-/t25-,26-,27-,32-,33-,34+,36-,37+,38-,39+,40+/m0/s1 |
| InChI Key | YQRWCHPSAPRFOS-UTPWNFJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H46N4O3 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.35699134 g/mol |
| Topological Polar Surface Area (TPSA) | 59.50 Ų |
| XlogP | 4.20 |
| 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]-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/067fb700-8723-11ee-81ab-57ada9186669.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]-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-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 | 98.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.09% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.34% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.30% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.17% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.49% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.03% | 100.00% |
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.
| Strychnos variabilis |
| PubChem | 163187207 |
| LOTUS | LTS0122827 |
| wikiData | Q105352551 |