(1S,9S,13S,14Z,19S,21R)-14-ethylidene-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-16-oxido-10-oxa-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraene
| Internal ID | 01b33bbb-8c6a-4185-8e0b-19242bc0c6d9 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | (1S,9S,13S,14Z,19S,21R)-14-ethylidene-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-16-oxido-10-oxa-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraene |
| SMILES (Canonical) | CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C6N7C8C(=CO6)C9CC1C8(CC[N+]1(CC9=CC)[O-])C1=CC=CC=C17 |
| SMILES (Isomeric) | C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)[C@H]6N7[C@H]8C(=CO6)[C@H]\9C[C@H]1[C@@]8(CC[N+]1(C/C9=C\C)[O-])C1=CC=CC=C17 |
| InChI | InChI=1S/C38H40N4O2/c1-3-21-18-40-31-16-26-23-9-5-7-11-29(23)39-35(26)32(40)15-25(21)34(31)37-41-30-12-8-6-10-28(30)38-13-14-42(43)19-22(4-2)24(17-33(38)42)27(20-44-37)36(38)41/h3-12,20,24-25,31-34,36-37,39H,13-19H2,1-2H3/b21-3-,22-4+/t24-,25-,31-,32-,33-,34?,36-,37-,38+,42?/m0/s1 |
| InChI Key | HUOLSLCFTVDBMI-GLVOBXBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H40N4O2 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.31512653 g/mol |
| Topological Polar Surface Area (TPSA) | 49.60 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (1S,9S,13S,14Z,19S,21R)-14-ethylidene-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-16-oxido-10-oxa-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraene](https://plantaedb.com/storage/docs/compounds/2023/11/31aba110-85d4-11ee-b352-a9781ca56357.jpg "2D Structure of (1S,9S,13S,14Z,19S,21R)-14-ethylidene-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-16-oxido-10-oxa-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraene")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.29% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.50% | 93.40% |
| CHEMBL240 | Q12809 | HERG | 97.22% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 95.56% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.68% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.99% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.26% | 85.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.98% | 92.98% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.93% | 95.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 90.94% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.34% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.43% | 91.38% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.81% | 95.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.90% | 88.84% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.89% | 95.83% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.60% | 80.96% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.48% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.23% | 97.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.05% | 96.39% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.04% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.13% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.33% | 99.23% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 83.77% | 96.06% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.57% | 100.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.87% | 95.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.48% | 98.59% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.47% | 97.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.28% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.94% | 93.99% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 80.20% | 97.69% |
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 divaricans |
| PubChem | 101427227 |
| LOTUS | LTS0136047 |
| wikiData | Q105033947 |