[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(Z)-2-methylbut-2-enoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 07f4a4a6-1feb-46a1-989b-6c67bd28ad5c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(Z)-2-methylbut-2-enoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H55NO10/c1-8-19(4)31(41)46-26-12-13-33(6)24-14-23(39)29-35(33,48-37(24,26)45)15-22-21-17-38-16-18(3)10-11-25(38)34(7,43)27(21)28(40)30(36(22,29)44)47-32(42)20(5)9-2/h8-9,18,21-30,39-40,43-45H,10-17H2,1-7H3/b19-8-,20-9-/t18-,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,33-,34+,35+,36-,37-/m0/s1 |
| InChI Key | FZPUJFRMDZNVDJ-GKPRPLQPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H55NO10 |
| Molecular Weight | 673.80 g/mol |
| Exact Mass | 673.38259695 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(Z)-2-methylbut-2-enoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fc5a9430-855c-11ee-84be-b36d96ccde06.jpg "2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(Z)-2-methylbut-2-enoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate")
| 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 | 98.13% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.00% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.48% | 89.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.87% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.66% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.30% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.04% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.41% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.36% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.93% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.54% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.50% | 91.07% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.44% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.28% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.01% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.55% | 95.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.58% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.36% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.21% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.12% | 91.19% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.05% | 95.92% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.86% | 94.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.79% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.50% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.01% | 95.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.80% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.35% | 91.24% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.57% | 92.98% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.33% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.00% | 96.90% |
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.
| Veratrum dahuricum |
| PubChem | 102403791 |
| LOTUS | LTS0127512 |
| wikiData | Q105005106 |