Lorneic acid E

Details

• Internal ID: c32f42df-de1d-4a55-a552-57a9c0ec14f2
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (E)-6-[2-[(E)-but-1-enyl]-4-methylphenyl]-3-hydroxyhex-5-enoic acid
• SMILES (Canonical): CCC=CC1=C(C=CC(=C1)C)C=CCC(CC(=O)O)O
• SMILES (Isomeric): CC/C=C/C1=C(C=CC(=C1)C)/C=C/CC(CC(=O)O)O
• InChI: InChI=1S/C17H22O3/c1-3-4-6-15-11-13(2)9-10-14(15)7-5-8-16(18)12-17(19)20/h4-7,9-11,16,18H,3,8,12H2,1-2H3,(H,19,20)/b6-4+,7-5+
• InChI Key: GYHXBTRGSSVYKJ-YDFGWWAZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.50

Synonyms

• RefChem:924932
• (E)-6-(2-((E)-but-1-enyl)-4-methylphenyl)-3-hydroxyhex-5-enoic acid

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
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.77%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.31%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.44%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.49%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.71%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.11%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589804
• LOTUS: LTS0043134
• wikiData: Q105023799