Annonin XIV
Internal ID | c5dae7e6-b7e2-4374-8211-65d39df2734f |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
IUPAC Name | 4-[13-hydroxy-13-[4-hydroxy-5-[3-hydroxy-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
SMILES (Canonical) | CCCCCCCCCCC(C1CC(C(O1)C2C(CC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O)O |
SMILES (Isomeric) | CCCCCCCCCCC(C1CC(C(O1)C2C(CC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O)O |
InChI | InChI=1S/C37H66O8/c1-3-4-5-6-7-13-16-19-22-29(38)33-25-31(40)35(44-33)36-32(41)26-34(45-36)30(39)23-20-17-14-11-9-8-10-12-15-18-21-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3 |
InChI Key | DOHLFOVCRSOEOJ-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C37H66O8 |
Molecular Weight | 638.90 g/mol |
Exact Mass | 638.47576906 g/mol |
Topological Polar Surface Area (TPSA) | 126.00 Ų |
XlogP | 9.30 |
DTXSID801105398 |
129138-52-9 |
2(5H)-Furanone, 3-[13-hydroxy-13-[octahydro-3,3'-dihydroxy-5'-(1-hydroxyundecyl)[2,2'-bifuran]-5-yl]tridecyl]-5-methyl- |
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.83% | 83.82% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 96.72% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
CHEMBL299 | P17252 | Protein kinase C alpha | 91.65% | 98.03% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.03% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.57% | 90.71% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.44% | 97.79% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.92% | 86.33% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.10% | 85.94% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.83% | 89.63% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.20% | 95.58% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.11% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.89% | 99.17% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.90% | 92.08% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.03% | 92.86% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.61% | 97.29% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.03% | 96.37% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.63% | 93.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.54% | 89.00% |
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.
Annona squamosa |
PubChem | 14608523 |
LOTUS | LTS0164557 |
wikiData | Q104985990 |