CID 10420568

Details

• Internal ID: cfe0a129-f2ec-4c32-891a-0cd965c37d37
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 2-[(E)-3-methoxy-3-methylbut-1-enyl]benzene-1,4-diol
• SMILES (Canonical): CC(C)(C=CC1=C(C=CC(=C1)O)O)OC
• SMILES (Isomeric): CC(C)(/C=C/C1=C(C=CC(=C1)O)O)OC
• InChI: InChI=1S/C12H16O3/c1-12(2,15-3)7-6-9-8-10(13)4-5-11(9)14/h4-8,13-14H,1-3H3/b7-6+
• InChI Key: IMZFUPJSYGVBOH-VOTSOKGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.10

Synonyms

• F-11334-B2
• CHEBI:203229
• BDBM50407370
• 2-[(E)-3-methoxy-3-methylbut-1-enyl]benzene-1,4-diol

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	98.04%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	91.61%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.15%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.02%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.57%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	85.37%	91.49%
CHEMBL3194	P02766	Transthyretin	85.27%	90.71%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.00%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.56%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.54%	99.15%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.08%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10420568
• LOTUS: LTS0188783
• wikiData: Q77376267