squadiolin B
Internal ID | 2c9ffeeb-a021-41ba-a0c1-e017dd57c8a7 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
IUPAC Name | (2S)-2-methyl-4-[9-[(2S,5R)-5-[(1R,4S,5S,8S,9S)-1,4,5,8,9-pentahydroxynonadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one |
SMILES (Canonical) | CCCCCCCCCCC(C(CCC(C(CCC(C1CCC(O1)CCCCCCCCCC2=CC(OC2=O)C)O)O)O)O)O |
SMILES (Isomeric) | CCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@H](CC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O)O)O |
InChI | InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34(41)24-25-35(42)36-26-21-30(45-36)19-16-13-10-8-9-12-15-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30-,31-,32-,33-,34-,35+,36+/m0/s1 |
InChI Key | OICKTCBVAYOJGE-CRYMFWFMSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C37H68O8 |
Molecular Weight | 640.90 g/mol |
Exact Mass | 640.49141912 g/mol |
Topological Polar Surface Area (TPSA) | 137.00 Ų |
XlogP | 8.70 |
CHEMBL500519 |
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.72% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.53% | 83.82% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.59% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.99% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.11% | 97.79% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.54% | 95.56% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.24% | 90.71% |
CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.04% | 90.24% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.10% | 97.29% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.03% | 93.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.32% | 99.23% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.71% | 85.94% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.99% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.27% | 92.86% |
CHEMBL1907 | P15144 | Aminopeptidase N | 81.10% | 93.31% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.53% | 89.63% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.28% | 93.18% |
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 | 44577075 |
NPASS | NPC329615 |
ChEMBL | CHEMBL500519 |
LOTUS | LTS0250137 |
wikiData | Q105192439 |