Plagionicin B

Details

• Internal ID: c08c05ac-b4b7-4d24-ac26-292b44117151
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[(13S)-3,13-dihydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCC(CCC2=CC(OC2=O)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCC(CCC2=C[C@@H](OC2=O)C)O)O)O
• InChI: InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-12-20-31(38)33-24-25-34(42-33)32(39)21-16-15-18-29(36)17-13-14-19-30(37)23-22-28-26-27(2)41-35(28)40/h26-27,30-34,37-39H,3-25H2,1-2H3/t27-,30?,31+,32-,33+,34-/m0/s1
• InChI Key: KCAXYJVUOXXZQC-CLIYLURBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₂O₇
• Molecular Weight: 594.90 g/mol
• Exact Mass: 594.44955431 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 7.70

Synonyms

• CHEMBL504881

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%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.76%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.34%	85.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.15%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.55%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.07%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.07%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.79%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.75%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.37%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.00%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.65%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.71%	95.17%

Plants that contains it

• Disepalum plagioneurum

Cross-Links

• PubChem: 44583893
• LOTUS: LTS0023169
• wikiData: Q105138652