3,3',4-Trihydroxybibenzyl

Details

• Internal ID: 4f81a358-4829-4e88-b791-2c1a3742cdda
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 4-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
• SMILES (Canonical): C1=CC(=CC(=C1)O)CCC2=CC(=C(C=C2)O)O
• SMILES (Isomeric): C1=CC(=CC(=C1)O)CCC2=CC(=C(C=C2)O)O
• InChI: InChI=1S/C14H14O3/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(16)14(17)9-11/h1-3,6-9,15-17H,4-5H2
• InChI Key: MQQDBIDWEUBGQA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60

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	96.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.49%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.11%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.63%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.44%	94.73%
CHEMBL2535	P11166	Glucose transporter	85.10%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	85.05%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.94%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.57%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.18%	96.95%

Plants that contains it

• Parthenocissus tricuspidata
• Senna garrettiana

Cross-Links

• PubChem: 85975989
• LOTUS: LTS0111248
• wikiData: Q105159622