2,2',5,5'-Tetrahydroxy-3-methoxybibenzyl

Details

• Internal ID: b3be87bb-5126-4e44-9da4-29aedfa7d26b
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2-[2-(2,5-dihydroxyphenyl)ethyl]-6-methoxybenzene-1,4-diol
• SMILES (Canonical): COC1=CC(=CC(=C1O)CCC2=C(C=CC(=C2)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)CCC2=C(C=CC(=C2)O)O)O
• InChI: InChI=1S/C15H16O5/c1-20-14-8-12(17)7-10(15(14)19)3-2-9-6-11(16)4-5-13(9)18/h4-8,16-19H,2-3H2,1H3
• InChI Key: FGNBOMRJUMMFTI-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 2.70

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	98.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.97%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.40%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.12%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	88.77%	90.20%
CHEMBL4208	P20618	Proteasome component C5	88.66%	90.00%
CHEMBL3194	P02766	Transthyretin	88.60%	90.71%
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.91%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.68%	95.56%
CHEMBL2535	P11166	Glucose transporter	82.57%	98.75%

Plants that contains it

• Dioscorea bulbifera

Cross-Links

• PubChem: 129834560
• LOTUS: LTS0167544
• wikiData: Q104994973