Montacin

Details

• Internal ID: e9b73b3e-0e9d-41d2-9318-d72f492ca5f9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-2-methyl-4-[(2R,7S,18S)-2,7,18-trihydroxy-18-[(2S,5S)-5-[(1S)-1-hydroxyoctyl]oxolan-2-yl]-5-oxooctadecyl]-2H-furan-5-one
• SMILES (Canonical): CCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC(CC(=O)CCC(CC2=CC(OC2=O)C)O)O)O)O
• SMILES (Isomeric): CCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@@H](CC(=O)CC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
• InChI: InChI=1S/C35H62O8/c1-3-4-5-10-14-17-31(39)33-21-22-34(43-33)32(40)18-15-12-9-7-6-8-11-13-16-28(36)25-30(38)20-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-29,31-34,36-37,39-40H,3-22,24-25H2,1-2H3/t26-,28-,29+,31-,32-,33-,34-/m0/s1
• InChI Key: LLIPLAYBUOQFER-RMJQFDBYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₂O₈
• Molecular Weight: 610.90 g/mol
• Exact Mass: 610.44446893 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 6.90

Synonyms

• CHEMBL500276

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	98.37%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.03%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.26%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.37%	85.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.99%	92.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.94%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.83%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.68%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.66%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.03%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.72%	90.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.55%	91.81%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.51%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.00%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.99%	92.50%

Plants that contains it

• Annona montana

Cross-Links

• PubChem: 11238862
• LOTUS: LTS0074591
• wikiData: Q105153527