Annojahnin

Details

• Internal ID: 36ab66db-6b85-4cb1-a15c-bef99ac64515
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[(Z,15R,16R)-15,16-dihydroxy-8-oxodotriacont-19-enyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCC=CCCC(C(CCCCCCC(=O)CCCCCCCC1=CC(OC1=O)C)O)O
• SMILES (Isomeric): CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCC(=O)CCCCCCCC1=C[C@@H](OC1=O)C)O)O
• InChI: InChI=1S/C37H66O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-29-35(39)36(40)30-25-20-19-23-28-34(38)27-22-17-15-16-21-26-33-31-32(2)42-37(33)41/h14,18,31-32,35-36,39-40H,3-13,15-17,19-30H2,1-2H3/b18-14-/t32-,35+,36+/m0/s1
• InChI Key: UXKFHZTYLKVREH-QCEKNMOOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₅
• Molecular Weight: 590.90 g/mol
• Exact Mass: 590.49102520 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 11.50

Synonyms

• CHEMBL501508
• (2S)-4-[(Z,15R,16R)-15,16-dihydroxy-8-oxodotriacont-19-enyl]-2-methyl-2H-furan-5-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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.59%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.07%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	91.76%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.54%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.35%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.22%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	89.48%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.53%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.48%	99.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.12%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.74%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.25%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.24%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.02%	96.47%
CHEMBL1907	P15144	Aminopeptidase N	81.63%	93.31%
CHEMBL5255	O00206	Toll-like receptor 4	81.30%	92.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.29%	97.29%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.20%	96.37%

Plants that contains it

• Annona jahnii
• Suregada glomerulata

Cross-Links

• PubChem: 10507637
• LOTUS: LTS0087238
• wikiData: Q104963997