4-[[3-(Hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one

Details

• Internal ID: a404836c-c608-48ed-a79c-7df012581680
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
• SMILES (Canonical): COC1=CC=C(C=C1)C(=C2C=CC(=O)C=C2)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)CO)C5=CC=C(C=C5)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C(=C2C=CC(=O)C=C2)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)CO)C5=CC=C(C=C5)O
• InChI: InChI=1S/C35H26O5/c1-40-31-18-9-26(10-19-31)34(25-7-16-30(39)17-8-25)35-32(24-5-14-29(38)15-6-24)21-11-27(22-36)33(35)20-4-23-2-12-28(37)13-3-23/h2-3,5-19,21,36-38H,22H2,1H3
• InChI Key: LPEPBNUNFHGLSZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₂₆O₅
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 6.60

Synonyms

• RefChem:931579
• 4-((3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-(2-(4-hydroxyphenyl)ethynyl)phenyl)-(4-methoxyphenyl)methylidene)cyclohexa-2,5-dien-1-one
• CHEMBL3394770
• SCHEMBL27901913
• BDBM50060921

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	11500 nM	IC50	DOI: 10.6019/CHEMBL1201861

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	96.74%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL4208	P20618	Proteasome component C5	94.96%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	94.90%	93.31%
CHEMBL2581	P07339	Cathepsin D	94.27%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.93%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.72%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.68%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.05%	86.92%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.91%	91.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.59%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.22%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.43%	99.15%
CHEMBL2487	P05067	Beta amyloid A4 protein	85.41%	96.74%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.05%	95.50%
CHEMBL3820	P35557	Hexokinase type IV	83.79%	91.96%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.02%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.14%	85.14%
CHEMBL2535	P11166	Glucose transporter	82.11%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.77%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.63%	96.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.50%	95.89%

Plants that contains it

• Selaginella tamariscina

Cross-Links

• PubChem: 71575995
• NPASS: NPC35630
• ChEMBL: CHEMBL3394770