(11-Ethyl-8,9,18-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
Internal ID | 4517aeb5-0c15-48c8-9eb5-a922fec36fb0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
IUPAC Name | (11-ethyl-8,9,18-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C |
SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C |
InChI | InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)47-5)36(44,32(35)37)29(40)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3 |
InChI Key | SIUYRGJHHSURRD-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H48N2O10 |
Molecular Weight | 668.80 g/mol |
Exact Mass | 668.33089573 g/mol |
Topological Polar Surface Area (TPSA) | 155.00 Ų |
XlogP | 0.50 |
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 | 99.46% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.42% | 97.25% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.78% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.05% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.46% | 92.67% |
CHEMBL299 | P17252 | Protein kinase C alpha | 91.19% | 98.03% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.32% | 91.11% |
CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.20% | 88.42% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.94% | 85.14% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.44% | 97.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.38% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.60% | 91.07% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.98% | 93.03% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.59% | 97.05% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.07% | 99.23% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.26% | 97.33% |
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.
Delphinium glaucescens |
PubChem | 162919325 |
LOTUS | LTS0116421 |
wikiData | Q105254082 |