[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate
| Internal ID | ade82a1b-c770-4168-9c23-665a0a853de8 |
| 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)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C)O)C)O)O)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C)O)C)O)O)O |
| InChI | InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-28-26(38)25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34-/m0/s1 |
| InChI Key | OPCXCFMPHIBOMS-ZUNZDKPLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H53NO10 |
| Molecular Weight | 635.80 g/mol |
| Exact Mass | 635.36694689 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/15779230-8693-11ee-a7ec-f560a7cfef89.jpg "2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.53% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.51% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 97.40% | 89.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.00% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.58% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.58% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.16% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.78% | 98.03% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.76% | 95.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 91.50% | 95.36% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.97% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.67% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.61% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.35% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.21% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.36% | 89.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.48% | 97.28% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.05% | 94.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.73% | 82.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.40% | 92.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.96% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.52% | 93.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.82% | 97.31% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.51% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.44% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.16% | 96.47% |
| CHEMBL204 | P00734 | Thrombin | 83.15% | 96.01% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.91% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.78% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.40% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.22% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.75% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.50% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.92% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.56% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.55% | 91.19% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.26% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.13% | 94.00% |
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.
| Veratrum nigrum |
| Veratrum viride |
| PubChem | 131879509 |
| LOTUS | LTS0161699 |
| wikiData | Q105195983 |