(4E)-1,7-Bis(3,4-dihydroxyphenyl)-4-hepten-3-one; 1,7-Bis-(3,4-dihydroxyphenyl)-4-hepten-3-one; Hirsutanone

Details

• Internal ID: 1719005f-076d-48d3-b938-f9e0c2caa7ba
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
• SMILES (Canonical): C1=CC(=C(C=C1CCC=CC(=O)CCC2=CC(=C(C=C2)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCC=CC(=O)CCC2=CC(=C(C=C2)O)O)O)O
• InChI: InChI=1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2
• InChI Key: VWHYFMQKJYFLCC-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.13107373 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 3.10

Synonyms

• AKOS032962424

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	97.07%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.55%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.74%	94.45%
CHEMBL3194	P02766	Transthyretin	85.22%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.20%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.40%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.37%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	82.04%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.28%	90.71%

Plants that contains it

• Alnus firma
• Alnus hirsuta
• Alnus japonica
• Pinus flexilis

Cross-Links

• PubChem: 66954880
• LOTUS: LTS0064988
• wikiData: Q105298102