(2S)-4-[(2S)-2-hydroxy-7-[(2S,5R)-5-[(Z,1R,8S,9R)-1,8,9-trihydroxyhenicos-4-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
Internal ID | 98540131-6b71-4a5f-bd6b-3be9802c50fa |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
IUPAC Name | (2S)-4-[(2S)-2-hydroxy-7-[(2S,5R)-5-[(Z,1R,8S,9R)-1,8,9-trihydroxyhenicos-4-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one |
SMILES (Canonical) | CCCCCCCCCCCCC(C(CCC=CCCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O |
SMILES (Isomeric) | CCCCCCCCCCCC[C@H]([C@H](CC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)CCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
InChI | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-17-22-33(39)34(40)23-18-12-13-19-24-35(41)36-26-25-32(44-36)21-16-14-15-20-31(38)28-30-27-29(2)43-37(30)42/h12-13,27,29,31-36,38-41H,3-11,14-26,28H2,1-2H3/b13-12-/t29-,31-,32-,33+,34-,35+,36+/m0/s1 |
InChI Key | LGOXIUCRKMEOAH-GVFWSBHYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H66O7 |
Molecular Weight | 622.90 g/mol |
Exact Mass | 622.48085444 g/mol |
Topological Polar Surface Area (TPSA) | 116.00 Ų |
XlogP | 8.90 |
There are no found synonyms. |
![2D Structure of (2S)-4-[(2S)-2-hydroxy-7-[(2S,5R)-5-[(Z,1R,8S,9R)-1,8,9-trihydroxyhenicos-4-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one 2D Structure of (2S)-4-[(2S)-2-hydroxy-7-[(2S,5R)-5-[(Z,1R,8S,9R)-1,8,9-trihydroxyhenicos-4-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/6fe2f860-85a8-11ee-a06e-7bdc22a92c13.jpg)
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 | 97.78% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.62% | 99.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.54% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.90% | 97.29% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.49% | 97.09% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.33% | 100.00% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.56% | 89.63% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.90% | 92.08% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.39% | 93.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.62% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.24% | 95.58% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.69% | 85.94% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.49% | 92.86% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.30% | 92.88% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.66% | 90.24% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.02% | 96.47% |
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 coriacea |
PubChem | 163104857 |
LOTUS | LTS0206179 |
wikiData | Q105151500 |