[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
Internal ID | 3b4b4ea7-cdb1-41b3-8a4c-435f7f2156a0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate |
SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC |
SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC |
InChI | InChI=1S/C38H52N2O12/c1-7-40-18-35(19-51-33(44)21-10-8-9-11-24(21)39-27(42)12-13-28(43)49-5)15-14-26(48-4)37-23-16-22-25(47-3)17-36(45,29(23)30(22)52-20(2)41)38(46,34(37)40)32(50-6)31(35)37/h8-11,22-23,25-26,29-32,34,45-46H,7,12-19H2,1-6H3,(H,39,42)/t22-,23-,25+,26+,29-,30+,31-,32+,34+,35+,36-,37+,38-/m1/s1 |
InChI Key | OVAORACHEADRJC-VEDNAUCKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H52N2O12 |
Molecular Weight | 728.80 g/mol |
Exact Mass | 728.35202510 g/mol |
Topological Polar Surface Area (TPSA) | 179.00 Ų |
XlogP | 1.20 |
There are no found synonyms. |
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 | 99.42% | 96.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.93% | 82.69% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.86% | 97.25% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 94.71% | 92.67% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.47% | 90.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.02% | 85.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.69% | 99.23% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.14% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.75% | 86.33% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.62% | 97.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.28% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.82% | 97.09% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.80% | 97.21% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.59% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.13% | 94.00% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.56% | 89.62% |
CHEMBL2581 | P07339 | Cathepsin D | 85.29% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 84.94% | 97.79% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.16% | 91.07% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.58% | 93.00% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.39% | 93.03% |
CHEMBL220 | P22303 | Acetylcholinesterase | 82.68% | 94.45% |
CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 82.17% | 88.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
CHEMBL5028 | O14672 | ADAM10 | 81.56% | 97.50% |
CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.56% | 85.83% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.03% | 96.67% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.10% | 100.00% |
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 finetianum |
PubChem | 101991024 |
LOTUS | LTS0075365 |
wikiData | Q105200569 |