4-[2-hydroxy-7-[5-[(E)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one

Details

• Internal ID: 331f611f-3748-47f5-9a74-c6fa12baa4d1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 4-[2-hydroxy-7-[5-[(E)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCC=CCCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC/C=C/CCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
• InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14+
• InChI Key: LFIZQGRMDGWRQH-CCEZHUSRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₇
• Molecular Weight: 622.90 g/mol
• Exact Mass: 622.48085444 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 9.10

Synonyms

• 145403-31-2
• 4-[2-hydroxy-7-[5-[(E)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
• 2(5H)-Furanone, 3-(2-hydroxy-7-(tetrahydro-5-(1,4,5-trihydroxy-8-heneicosenyl)-2-furanyl)heptyl)-5-methyl-
• 3-(2-hydroxy-7-{5-[(8E)-1,4,5-trihydroxyhenicos-8-en-1-yl]oxolan-2-yl}heptyl)-5-methyl-2,5-dihydrofuran-2-one

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	98.36%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.58%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.15%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.77%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.36%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	90.12%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.11%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.93%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.43%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.77%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.90%	92.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.45%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.23%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.51%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.35%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.39%	99.23%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.28%	95.58%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.03%	92.88%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.00%	85.94%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.66%	90.24%

Plants that contains it

• Annona glabra
• Annona muricata
• Goniothalamus giganteus
• Xylopia aromatica

Cross-Links

• PubChem: 6439484
• LOTUS: LTS0043676
• wikiData: Q105151031