Arachidin-3

Details

• Internal ID: f909e713-8c3d-4916-9411-01f1389fbb8a
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[(E)-2-(4-hydroxyphenyl)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
• SMILES (Isomeric): CC(C)/C=C/C1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O
• InChI: InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-13,20-22H,1-2H3/b5-4+,10-3+
• InChI Key: XTDKVQYWANHUFS-RUQOPNIZSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 4.90

Synonyms

• Arachidin III
• trans-Arachidin 3
• ARACHIDIN-III
• ARACHIDIN III-
• ARACHIDIN 3
• YBP72RT3KE
• CHEMBL2230264
• SCHEMBL20191281
• 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol
• 87320-15-8
• 5-((E)-2-(4-HYDROXYPHENYL)VINYL)-2-((E)-3-METHYLBUT-1-ENYL)BENZENE-1,3-DIOL
• 1,3-BENZENEDIOL, 5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)-2-((1E)-3-METHYL-1-BUTEN-1-YL)-
• 5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)-2-((1E)-3-METHYL-1-BUTEN-1-YL)-1,3-BENZENEDIOL

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
CHEMBL242	Q92731	Estrogen receptor beta	95.47%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.40%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.16%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.44%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.89%	93.99%
CHEMBL3194	P02766	Transthyretin	89.00%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	88.39%	91.49%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.25%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.95%	97.23%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.03%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.51%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.43%	94.45%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	82.19%	95.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.45%	89.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.40%	83.10%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	80.48%	92.86%

Plants that contains it

• Arachis hypogaea

Cross-Links

• PubChem: 11380920
• LOTUS: LTS0206265
• wikiData: Q105341473