(e)-2-(4-Hydroxy-3-methyl-2-butenyl)-hydroquinone

Details

• Internal ID: 1e43ebff-a017-46ac-a777-b20028a3a7ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 2-[(E)-4-hydroxy-3-methylbut-2-enyl]benzene-1,4-diol
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1)O)O)CO
• SMILES (Isomeric): C/C(=C\CC1=C(C=CC(=C1)O)O)/CO
• InChI: InChI=1S/C11H14O3/c1-8(7-12)2-3-9-6-10(13)4-5-11(9)14/h2,4-6,12-14H,3,7H2,1H3/b8-2+
• InChI Key: VJZGMNCOONJLEB-KRXBUXKQSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.90

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	98.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.18%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	88.76%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.97%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.52%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.45%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.30%	91.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.14%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	83.29%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.13%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.35%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10262033
• LOTUS: LTS0098497
• wikiData: Q105287617