Meliasenin M, (rel)-

Details

• Internal ID: 0b16166a-d03b-4979-b291-af284f004666
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,4S,7R,8S,9S,12R,13R,18R)-7-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
• SMILES (Canonical): CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CC5C4C(C(=O)O5)CC=CC(C)(C)OO)C)C)C
• SMILES (Isomeric): C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(C[C@H]5[C@H]4[C@H](C(=O)O5)C/C=C/C(C)(C)OO)C)C)(C)C
• InChI: InChI=1S/C30H44O5/c1-26(2,35-33)14-8-9-18-24-21(34-25(18)32)17-30(7)20-10-11-22-27(3,4)23(31)13-15-28(22,5)19(20)12-16-29(24,30)6/h8,10,14,18-19,21-22,24,33H,9,11-13,15-17H2,1-7H3/b14-8+/t18-,19+,21+,22+,24-,28-,29+,30-/m1/s1
• InChI Key: LQPSEQWINGOYLK-UHVZVPEASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₅
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.31887450 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.30

Synonyms

• CHEBI:70521
• Meliasenin M
• CHEMBL1641921
• Q27138852

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.35%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.54%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	92.51%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL204	P00734	Thrombin	91.21%	96.01%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.22%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.60%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.65%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.77%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.83%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.36%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.34%	95.89%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	83.28%	98.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.79%	94.00%
CHEMBL5957	P21589	5'-nucleotidase	80.26%	97.78%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 50900151
• LOTUS: LTS0070866
• wikiData: Q27138852