1-Hydroxy-3,5-bis(4-hydroxyphenyl)pent-4-en-2-one

Details

• Internal ID: b6081178-aa2a-4966-9405-01d8c7a84a4b
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 1-hydroxy-3,5-bis(4-hydroxyphenyl)pent-4-en-2-one
• SMILES (Canonical): C1=CC(=CC=C1C=CC(C2=CC=C(C=C2)O)C(=O)CO)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(C2=CC=C(C=C2)O)C(=O)CO)O
• InChI: InChI=1S/C17H16O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16,18-20H,11H2
• InChI Key: RJZJWQWXSFCNEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.50

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	90.32%	89.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.40%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.47%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	85.06%	98.35%
CHEMBL3194	P02766	Transthyretin	83.76%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.38%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.46%	91.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.91%	83.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.22%	100.00%

Plants that contains it

• Libocedrus yateensis

Cross-Links

• PubChem: 163014168
• LOTUS: LTS0100034
• wikiData: Q105238250