Muconin

Details

• Internal ID: 72344558-f7cf-4b88-b928-5516a6caff9a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[(2R,10S)-2,10-dihydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCC(C1CCC(O1)C2CCCC(O2)C(CCCCCCCC(CC3=CC(OC3=O)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CCC[C@H](O2)[C@H](CCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O
• InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-13-16-21-32(40)34-24-25-36(44-34)35-23-18-22-33(43-35)31(39)20-17-14-11-12-15-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33-,34+,35+,36+/m0/s1
• InChI Key: AQGAHXFRKSQXSN-LTGLSHGVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₇
• Molecular Weight: 622.90 g/mol
• Exact Mass: 622.48085444 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 9.50

Synonyms

• CHEMBL449901
• DTXSID101099706
• 183195-98-4
• (2S)-4-[(2R,10S)-2,10-dihydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one
• (5S)-3-[(2R,10S)-2,10-Dihydroxy-10-[(2S,6R)-tetrahydro-6-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]-2H-pyran-2-yl]decyl]-5-methyl-2(5H)-furanone

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	96.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.45%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.01%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.18%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.75%	85.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.82%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.39%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.38%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.98%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.63%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.65%	90.71%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	83.45%	95.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.36%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.13%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.53%	95.89%

Plants that contains it

• Annona mucosa

Cross-Links

• PubChem: 9986399
• LOTUS: LTS0081776
• wikiData: Q104916828