1,3-Bis(p-hydroxyphenyl)pentane-1,4-diene

Details

• Internal ID: 679f78f7-aaf7-41db-9811-6d96cc86afc2
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 4-[3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
• SMILES (Canonical): C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• SMILES (Isomeric): C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• InChI: InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2
• InChI Key: VEAUNWQYYMXIRB-UHFFFAOYSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.40

Synonyms

• Hinokiresinol;alpha-(p-Hydroxystyryl)chavicol
• 4-[3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
• SCHEMBL8416158
• CHEBI:131953
• 4-[1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol
• Q27225320

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	97.74%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.50%	91.49%
CHEMBL3194	P02766	Transthyretin	86.13%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.47%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.79%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.41%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.54%	93.10%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.43%	89.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.41%	89.62%

Plants that contains it

• Anemarrhena asphodeloides
• Asparagus africanus
• Asparagus cochinchinensis
• Libocedrus yateensis
• Metasequoia glyptostroboides

Cross-Links

• PubChem: 157288
• LOTUS: LTS0180760
• wikiData: Q27225320