Lycaconitine
Internal ID | 2d012f1d-7be1-4e8f-8c2c-731dfda2225a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate |
SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O |
SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O |
InChI | InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1 |
InChI Key | KFXVNXQXPRPLQA-CPIHIRBUSA-N |
Popularity | 5 references in papers |
Molecular Formula | C36H48N2O10 |
Molecular Weight | 668.80 g/mol |
Exact Mass | 668.33089573 g/mol |
Topological Polar Surface Area (TPSA) | 144.00 Ų |
XlogP | 0.40 |
CHEBI:6587 |
CHEMBL451640 |
C08696 |
25867-19-0 |
CHEBI:564014 |
Q27107253 |
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate |
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 | 99.35% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.54% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.33% | 92.67% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.63% | 90.17% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.59% | 89.63% |
CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.79% | 82.69% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.44% | 97.14% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.48% | 93.03% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.33% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.09% | 91.19% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.06% | 92.62% |
CHEMBL299 | P17252 | Protein kinase C alpha | 82.75% | 98.03% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.98% | 99.23% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.79% | 91.07% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.44% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.34% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.40% | 90.00% |
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.
Aconitum orientale |
Aconitum pseudolaeve |
Aconitum septentrionale |
Aconitum umbrosum |
PubChem | 441745 |
LOTUS | LTS0114129 |
wikiData | Q27107253 |