methyl (1S,12S,14R,15E,18S)-15-ethylidene-12-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | 3dde516c-3402-41c1-acc0-fb1f51975dfd |
| Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
| IUPAC Name | methyl (1S,12S,14R,15E,18S)-15-ethylidene-12-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | CCC12CCC3C4(C1N(CC4)CC5C2O5)C6=C(N3C)C=CC(=C6)C7CC8C(C(CC9=C7NC1=CC=CC=C91)N(CC8=CC)C)C(=O)OC |
| SMILES (Isomeric) | CC[C@]12CC[C@H]3[C@@]4([C@H]1N(CC4)C[C@@H]5[C@H]2O5)C6=C(N3C)C=CC(=C6)[C@@H]7C[C@@H]\8[C@@H]([C@H](CC9=C7NC1=CC=CC=C91)N(C/C8=C/C)C)C(=O)OC |
| InChI | InChI=1S/C41H50N4O3/c1-6-23-21-43(3)32-20-28-25-10-8-9-11-30(25)42-36(28)27(19-26(23)35(32)38(46)47-5)24-12-13-31-29(18-24)41-16-17-45-22-33-37(48-33)40(7-2,39(41)45)15-14-34(41)44(31)4/h6,8-13,18,26-27,32-35,37,39,42H,7,14-17,19-22H2,1-5H3/b23-6-/t26-,27-,32-,33+,34-,35-,37+,39-,40+,41-/m0/s1 |
| InChI Key | XEVYBUDCCVOPJG-GKFQYHJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H50N4O3 |
| Molecular Weight | 646.90 g/mol |
| Exact Mass | 646.38829147 g/mol |
| Topological Polar Surface Area (TPSA) | 64.30 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12S,14R,15E,18S)-15-ethylidene-12-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/880c37b0-86f7-11ee-855b-87ff69954774.jpg "2D Structure of methyl (1S,12S,14R,15E,18S)-15-ethylidene-12-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-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 | 99.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.52% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.00% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.23% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.65% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL238 | Q01959 | Dopamine transporter | 96.58% | 95.88% |
| CHEMBL228 | P31645 | Serotonin transporter | 95.60% | 95.51% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.39% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.19% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.14% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.97% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.89% | 95.89% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.85% | 90.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.18% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 87.15% | 97.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.75% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 86.54% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.61% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.38% | 85.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.95% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.66% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.06% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.47% | 93.99% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 81.07% | 96.06% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.72% | 97.14% |
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.
| Tabernaemontana bovina |
| PubChem | 102469677 |
| LOTUS | LTS0192824 |
| wikiData | Q104667048 |