[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
Internal ID | d14c2b2f-df96-45c6-8111-46fc7fc18e92 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
IUPAC Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C=CC7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC |
SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC |
InChI | InChI=1S/C36H49NO9/c1-7-37-19-33(20-41-3)16-15-24(42-4)36-23-17-34(40)25(43-5)18-35(46-21(2)38,28(31(36)37)29(44-6)30(33)36)27(23)32(34)45-26(39)14-13-22-11-9-8-10-12-22/h8-14,23-25,27-32,40H,7,15-20H2,1-6H3/b14-13+/t23-,24+,25+,27-,28+,29+,30-,31-,32-,33+,34+,35-,36+/m1/s1 |
InChI Key | TUDVGRLJFDPGNJ-VGAWPALCSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C36H49NO9 |
Molecular Weight | 639.80 g/mol |
Exact Mass | 639.34073214 g/mol |
Topological Polar Surface Area (TPSA) | 113.00 Ų |
XlogP | 2.70 |
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 | 99.49% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.45% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.82% | 86.33% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 96.88% | 94.08% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.51% | 85.14% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.52% | 94.62% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.18% | 96.00% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.31% | 83.82% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
CHEMBL5028 | O14672 | ADAM10 | 87.15% | 97.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.01% | 93.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.95% | 92.62% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.74% | 99.23% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.82% | 93.99% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.72% | 97.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.56% | 91.19% |
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 pictum |
PubChem | 101600178 |
LOTUS | LTS0141494 |
wikiData | Q105264683 |