(2S)-4-[(2S,5R)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R,3R,5S,8S,9R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one
Internal ID | d7cb1469-c8c9-48d5-9131-019228a48e13 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
IUPAC Name | (2S)-4-[(2S,5R)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R,3R,5S,8S,9R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one |
SMILES (Canonical) | CCCCCCCCCCCCC(C(CCC(CC(CC(C1CCC(O1)C(CCC(CC2=CC(OC2=O)C)O)O)O)O)O)O)O |
SMILES (Isomeric) | CCCCCCCCCCCC[C@H]([C@H](CC[C@@H](C[C@H](C[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O)O)O |
InChI | InChI=1S/C35H64O10/c1-3-4-5-6-7-8-9-10-11-12-13-29(39)30(40)16-14-27(37)22-28(38)23-32(42)34-19-18-33(45-34)31(41)17-15-26(36)21-25-20-24(2)44-35(25)43/h20,24,26-34,36-42H,3-19,21-23H2,1-2H3/t24-,26-,27-,28+,29+,30-,31+,32+,33+,34+/m0/s1 |
InChI Key | LHVHDMHDABWGLD-ASTVMCPDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H64O10 |
Molecular Weight | 644.90 g/mol |
Exact Mass | 644.44994823 g/mol |
Topological Polar Surface Area (TPSA) | 177.00 Ų |
XlogP | 5.30 |
There are no found synonyms. |
![2D Structure of (2S)-4-[(2S,5R)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R,3R,5S,8S,9R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one 2D Structure of (2S)-4-[(2S,5R)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R,3R,5S,8S,9R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/a5bd76e0-84a1-11ee-a65a-cbd448c68f3a.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 | 98.35% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.89% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.40% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.02% | 94.73% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.66% | 91.11% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.10% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.49% | 93.56% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.40% | 92.88% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.48% | 92.08% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.67% | 100.00% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.59% | 85.94% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.93% | 90.71% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.10% | 92.86% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.51% | 97.14% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.20% | 97.29% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.15% | 99.23% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.02% | 96.47% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.01% | 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 coriacea |
PubChem | 162843822 |
LOTUS | LTS0067814 |
wikiData | Q105151993 |