squafosacin B

Details

• Internal ID: 5e1716fa-f6a9-491c-a9d5-8c5db11306a5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1,8,9-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCC(C(CCCCCCC(C1CCC(O1)C(CCCCCCCCCCCCC2=CC(OC2=O)C)O)O)O)O
• SMILES (Isomeric): CCCCCCC(C(CCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O)O
• InChI: InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31?,32?,33+,34+,35+,36+/m0/s1
• InChI Key: NNWVJTKJMJKOEU-CTBBGLRNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₈O₇
• Molecular Weight: 624.90 g/mol
• Exact Mass: 624.49650450 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 9.90

Synonyms

• CHEMBL442949

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	97.50%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.95%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.64%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.94%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.11%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.34%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.64%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.63%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.43%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.90%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.44%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.29%	85.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.81%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	80.10%	93.31%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 44577070
• NPASS: NPC329829
• ChEMBL: CHEMBL442949
• LOTUS: LTS0161638
• wikiData: Q105182359