(E)-5-[(1R,2R,4aS)-1,2,5,5-tetramethyl-7-oxo-3,4,4a,6-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid

Details

• Internal ID: 91572a54-d616-4510-86a8-13f64cad5a14
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E)-5-[(1R,2R,4aS)-1,2,5,5-tetramethyl-7-oxo-3,4,4a,6-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid
• InChI: InChI=1S/C20H30O3/c1-13(10-18(22)23)8-9-20(5)14(2)6-7-16-17(20)11-15(21)12-19(16,3)4/h10-11,14,16H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,16-,20-/m1/s1
• InChI Key: WLZMZARRLMIMRW-SSMFIEESSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.80

Synonyms

There are no found synonyms.

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	96.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.34%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.79%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.14%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.49%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.73%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	81.67%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.29%	91.07%

Plants that contains it

• Relhania acerosa

Cross-Links

• PubChem: 101967097
• LOTUS: LTS0207794
• wikiData: Q105308379