Annomuricin C

Details

• Internal ID: fbc841c0-d6ca-4c8a-a617-250906fac1a9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-2-methyl-4-[(2R,8S,9S,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]([C@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O
• InChI: InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28+,29-,30-,31+,32+,33+,34+/m0/s1
• InChI Key: LPDLLEWSLYZCOC-IYRMFVFKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₄O₈
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.46011900 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 7.40

Synonyms

• CHEMBL504774
• (2S)-2-methyl-4-[(2R,8S,9S,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-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
CHEMBL2581	P07339	Cathepsin D	97.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.71%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.55%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.56%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.34%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.64%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.92%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.66%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.65%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.48%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.04%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.19%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.16%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.05%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.95%	85.94%

Plants that contains it

• Annona muricata

Cross-Links

• PubChem: 11758463
• LOTUS: LTS0121733
• wikiData: Q105155106