Meliasenin N

Details

• Internal ID: 6e4300cd-1a7d-4fa9-ac39-8cf3b1a2eb6e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,4S,7R,8S,9S,12R,13R,18R)-7-[(3S)-3-hydroperoxy-4-methylpent-4-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): CC(=C)C(CCC1C2C(CC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C)OC1=O)OO
• SMILES (Isomeric): CC(=C)[C@H](CC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)OC1=O)OO
• InChI: InChI=1S/C30H44O5/c1-17(2)21(35-33)10-8-18-25-22(34-26(18)32)16-30(7)20-9-11-23-27(3,4)24(31)13-14-28(23,5)19(20)12-15-29(25,30)6/h9,18-19,21-23,25,33H,1,8,10-16H2,2-7H3/t18-,19+,21+,22+,23+,25-,28-,29+,30-/m1/s1
• InChI Key: HASDXLPYERWHOW-WOALYQRUSA-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: 5.90

Synonyms

• CHEBI:70522
• CHEMBL1641922
• Q27138853

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.95%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.62%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.31%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.89%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.72%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	86.69%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.92%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.84%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.57%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.46%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.78%	86.33%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 50900152
• LOTUS: LTS0074878
• wikiData: Q27138853