(2S)-4-[(2R)-2-hydroxy-7-[(2R,5R)-5-[(1R,2R,4S,5R)-1,2,4,5-tetrahydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one

Details

• Internal ID: c503eaa3-2fac-49f5-84a8-db2dc178edc8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[(2R)-2-hydroxy-7-[(2R,5R)-5-[(1R,2R,4S,5R)-1,2,4,5-tetrahydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCCCC(C(CC(C(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCC[C@H]([C@H](C[C@H]([C@H]([C@H]1CC[C@H](O1)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O
• InChI: InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-30(37)31(38)25-32(39)34(40)33-22-21-29(43-33)19-16-14-15-18-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30+,31-,32+,33+,34+/m0/s1
• InChI Key: DZDIYBYUWLLBAD-SIQKIFQBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₄O₈
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.46011900 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 7.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.62%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.86%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.55%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.16%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.66%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.54%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.10%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	88.88%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	88.69%	89.63%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.51%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.32%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.40%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.01%	92.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.29%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.08%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	84.15%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.51%	86.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.48%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.62%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.35%	99.23%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.73%	92.86%
CHEMBL4581	P52732	Kinesin-like protein 1	81.42%	93.18%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.57%	90.24%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.38%	98.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.25%	91.81%

Plants that contains it

• Annona muricata

Cross-Links

• PubChem: 154497041
• LOTUS: LTS0220272
• wikiData: Q104991749