Annosquatin-I, (rel)-

Details

• Internal ID: 7f6ac0ec-f2ab-48b5-925d-b280d87af31e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[14-[(2R,5S)-5-[(1S,4R)-4-[(2S,5S)-5-[(1S,2S)-1,2-dihydroxyhexyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCC(C(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O)O
• SMILES (Isomeric): CCCC[C@@H]([C@@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O)O
• InChI: InChI=1S/C37H66O8/c1-3-4-19-32(40)36(41)35-25-24-34(45-35)31(39)22-21-30(38)33-23-20-29(44-33)18-16-14-12-10-8-6-5-7-9-11-13-15-17-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29+,30-,31+,32-,33-,34-,35-,36-/m0/s1
• InChI Key: RWJFJCUKDFQLBE-PPRJGXARSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₈
• Molecular Weight: 638.90 g/mol
• Exact Mass: 638.47576906 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 8.50

Synonyms

• Rel-Annosquatin-I
• Annosquatin-I, (rel)-
• CHEMBL1933123
• Q27137321

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	98.09%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.93%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.89%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	89.66%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.46%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.76%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	87.53%	97.79%
CHEMBL1907	P15144	Aminopeptidase N	86.57%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.41%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.85%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.99%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.94%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.66%	99.23%
CHEMBL4581	P52732	Kinesin-like protein 1	81.78%	93.18%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.17%	92.86%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 57403970
• LOTUS: LTS0124780
• wikiData: Q27137321