squadiolin A

Details

• Internal ID: f7c9c98e-f872-455d-b8ed-bb74484e075d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[(13R,14R,17R)-17-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]-13,14,17-trihydroxyheptadecyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCC(CCCC(C1CCC(O1)C(CCC(C(CCCCCCCCCCCCC2=CC(OC2=O)C)O)O)O)O)O
• SMILES (Isomeric): CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O)O)O
• InChI: InChI=1S/C37H68O8/c1-3-4-5-15-19-30(38)20-17-22-33(41)35-25-26-36(45-35)34(42)24-23-32(40)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30?,31+,32+,33-,34+,35+,36+/m0/s1
• InChI Key: HCSSMEMSGLDFIN-GHTOWDLGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₈O₈
• Molecular Weight: 640.90 g/mol
• Exact Mass: 640.49141912 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 8.50

Synonyms

• CHEMBL448701

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	97.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.30%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	90.36%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.41%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.06%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.90%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.51%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.52%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.03%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.06%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.29%	85.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.25%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.99%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.58%	97.29%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 44577074
• NPASS: NPC329838
• ChEMBL: CHEMBL448701
• LOTUS: LTS0201720
• wikiData: Q105025952