Arachidin I

Details

• Internal ID: 9e285b46-f872-4c3c-9a85-33eaa3d5f389
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol
• SMILES (Canonical): CC(C)C=CC1=C(C=C(C=C1O)C=CC2=CC(=C(C=C2)O)O)O
• SMILES (Isomeric): CC(C)/C=C/C1=C(C=C(C=C1O)/C=C/C2=CC(=C(C=C2)O)O)O
• InChI: InChI=1S/C19H20O4/c1-12(2)3-7-15-17(21)10-14(11-18(15)22)5-4-13-6-8-16(20)19(23)9-13/h3-12,20-23H,1-2H3/b5-4+,7-3+
• InChI Key: YOWZUITYQFPEGQ-JLVHPEPXSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13615911 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 4.50

Synonyms

• arachidin-1
• Arachidin-i
• Arachidin i-
• Arachidin 1
• 48JFB58T4V
• UNII-48JFB58T4V
• 98391-38-9
• 1,2-Benzenediol, 4-((1E)-2-(3,5-dihydroxy-4-((1E)-3-methyl-1-buten-1-yl)phenyl)ethenyl)-
• 4-((1E)-2-(3,5-Dihydroxy-4-((1E)-3-methyl-1-buten-1-yl)phenyl)ethenyl)-1,2-benzenediol
• 5-((E)-2-(3,4-Dihydroxyphenyl)vinyl)-2-((E)-3-methylbut-1-enyl)benzene-1,3-diol
• CHEMBL2230262
• SCHEMBL18268151
• 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol

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
CHEMBL1951	P21397	Monoamine oxidase A	98.29%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.53%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.16%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.61%	99.15%
CHEMBL3194	P02766	Transthyretin	86.77%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.51%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.11%	90.24%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	82.95%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.43%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.14%	94.45%

Plants that contains it

• Arachis hypogaea

Cross-Links

• PubChem: 11220670
• LOTUS: LTS0076696
• wikiData: Q76416815