[6]-Dehydroshogaol

Details

• Internal ID: 2f00f2ba-3796-48dd-b66b-f427ba85068f
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)deca-1,4-dien-3-one
• SMILES (Canonical): CCCCCC=CC(=O)C=CC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): CCCCC/C=C/C(=O)/C=C/C1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C17H22O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-13,19H,3-6H2,1-2H3/b8-7+,11-9+
• InChI Key: JLXKTAQNHHXFHL-MFDVASPDSA-N
• Popularity: 2 references 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): 46.50 Ų
• XlogP: 4.60

Synonyms

• (1E,4E)-1-(4'-hydroxy-3'-methoxyphenyl)-deca-1,4-dien-3-one
• CHEMBL3745730
• SCHEMBL17527415
• SCHEMBL17527436
• DTXSID30873729
• CHEBI:174624
• JLXKTAQNHHXFHL-MFDVASPDSA-N
• (1E,4E)-1-(4-Hydroxy-3-methoxyphenyl)deca-1,4-dien-3-one
• (1E, 4E)-1-(4'-hydroxy-3'-methoxyphenyl)-deca-1,4-dien-3-one
• 212137-55-8

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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.53%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.55%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.33%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.00%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.11%	92.08%
CHEMBL3194	P02766	Transthyretin	89.52%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.39%	89.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.06%	80.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.07%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.00%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.15%	94.73%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 102316888
• LOTUS: LTS0117761
• wikiData: Q81981216