Lycernuic ketone A

Details

• Internal ID: 33e73274-8a34-4c0f-987b-55cffb5cb42f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
• SMILES (Canonical): CC12CCC3C(C1CCC4C(=CC(=O)C5C4(CCC(C5(C)CO)O)C)C2)(CCC(C3(C)C(=O)OC)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)OC)O)C
• InChI: InChI=1S/C31H48O6/c1-27-12-9-22-29(3,14-11-24(35)31(22,5)26(36)37-6)21(27)8-7-19-18(16-27)15-20(33)25-28(19,2)13-10-23(34)30(25,4)17-32/h15,19,21-25,32,34-35H,7-14,16-17H2,1-6H3/t19-,21-,22+,23+,24-,25+,27-,28+,29+,30-,31+/m0/s1
• InChI Key: WWVFRAVFOHSRSP-CKYRRACTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₆
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.34508925 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 5.40

Synonyms

• CHEMBL506258
• BDBM50092536

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	95.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.05%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.81%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.67%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.08%	85.30%
CHEMBL2581	P07339	Cathepsin D	89.53%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.02%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.75%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.78%	96.38%
CHEMBL5028	O14672	ADAM10	84.07%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.36%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.20%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.45%	94.33%
CHEMBL1871	P10275	Androgen Receptor	80.90%	96.43%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.48%	89.67%

Plants that contains it

• Lycopodiella cernua

Cross-Links

• PubChem: 11114008
• LOTUS: LTS0194163
• wikiData: Q105314350