beta-Elemonic acid

Details

• Internal ID: 314d6cef-b841-4509-84f2-5561fcf87229
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-5-enoic acid
• SMILES (Canonical): CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
• SMILES (Isomeric): CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
• InChI: InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)
• InChI Key: XLPAINGDLCDYQV-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.20

Synonyms

• b-Elemonic acid
• Elemadienonic acid
• D-Elemic acid
• 3-Oxotirucalla-8,24-dien-21-oic acid
• 28282-25-9
• SCHEMBL14571761
• FT-0775583

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5658	O14684	Prostaglandin E synthase	900 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.32%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.27%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.90%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.13%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.19%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.54%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.38%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	82.94%	94.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.44%	91.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.13%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.36%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.29%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.15%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.17%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%

Plants that contains it

• Boswellia papyrifera
• Boswellia sacra
• Canarium boivinii
• Trattinnickia burserifolia

Cross-Links

• PubChem: 5320604
• LOTUS: LTS0206732
• wikiData: Q104201106