[(1S,2S,6S,9R,10S,11R,12R,13S,14S,15R,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-22-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2S)-2-hydroxy-2-methylbutanoate
Internal ID | 910565c8-4de6-46d2-80ff-4f1687dd8c75 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
IUPAC Name | [(1S,2S,6S,9R,10S,11R,12R,13S,14S,15R,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-22-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2S)-2-hydroxy-2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1CCC2(C3C1(OC24CC5C6CN7CC(CCC7C(C6C(C(C5(C4C(C3)O)O)OC(=O)C(C)(CC)O)O)(C)O)C)O)C |
SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@H]5[C@@H]6CN7C[C@H](CC[C@@H]7[C@@]([C@H]6[C@H]([C@@H]([C@]5([C@H]4[C@@H](C3)O)O)OC(=O)[C@](C)(CC)O)O)(C)O)C)O)C |
InChI | InChI=1S/C37H59NO11/c1-8-19(4)30(41)47-25-12-13-32(5)23-14-22(39)28-35(32,49-37(23,25)46)15-21-20-17-38-16-18(3)10-11-24(38)34(7,44)26(20)27(40)29(36(21,28)45)48-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24+,25-,26+,27+,28-,29-,32-,33-,34+,35+,36-,37-/m0/s1 |
InChI Key | SGYGAUUUPXBOSA-MAADWBOLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H59NO11 |
Molecular Weight | 693.90 g/mol |
Exact Mass | 693.40881170 g/mol |
Topological Polar Surface Area (TPSA) | 186.00 Ų |
XlogP | 2.00 |
There are no found synonyms. |
![2D Structure of [(1S,2S,6S,9R,10S,11R,12R,13S,14S,15R,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-22-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2S)-2-hydroxy-2-methylbutanoate 2D Structure of [(1S,2S,6S,9R,10S,11R,12R,13S,14S,15R,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-22-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2S)-2-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1b671400-85b9-11ee-a4ec-55526062fa18.jpg)
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 | 99.96% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.28% | 96.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.56% | 96.77% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 97.37% | 89.05% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.22% | 95.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.75% | 85.14% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 93.87% | 97.79% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.99% | 97.14% |
CHEMBL299 | P17252 | Protein kinase C alpha | 92.97% | 98.03% |
CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 92.22% | 100.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.15% | 82.69% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.92% | 95.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.70% | 97.09% |
CHEMBL204 | P00734 | Thrombin | 89.90% | 96.01% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.75% | 96.47% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.41% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.46% | 93.56% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.36% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.84% | 98.05% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.57% | 82.50% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.46% | 91.03% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.89% | 92.50% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.77% | 97.28% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 86.40% | 99.17% |
CHEMBL1871 | P10275 | Androgen Receptor | 86.32% | 96.43% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.08% | 89.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.92% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.86% | 96.61% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.66% | 100.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.45% | 96.90% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.41% | 97.31% |
CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 84.40% | 95.27% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.97% | 95.89% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.97% | 98.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.32% | 89.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.19% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.78% | 91.07% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.36% | 94.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.26% | 95.50% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.15% | 95.17% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.90% | 99.00% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.08% | 95.71% |
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 |
PubChem | 163003269 |
LOTUS | LTS0259687 |
wikiData | Q105252704 |