4-(4-Hydroxy-3-methylbut-2-enoxy)benzaldehyde

Details

• Internal ID: eb103f17-ba05-4480-9cb1-9beaf86da240
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 4-(4-hydroxy-3-methylbut-2-enoxy)benzaldehyde
• SMILES (Canonical): CC(=CCOC1=CC=C(C=C1)C=O)CO
• SMILES (Isomeric): CC(=CCOC1=CC=C(C=C1)C=O)CO
• InChI: InChI=1S/C12H14O3/c1-10(8-13)6-7-15-12-4-2-11(9-14)3-5-12/h2-6,9,13H,7-8H2,1H3
• InChI Key: HDNZXNSIEVCICP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.18%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.34%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	90.25%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.56%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.05%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.24%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.23%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.63%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.11%	96.12%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.69%	90.24%
CHEMBL2039	P27338	Monoamine oxidase B	81.77%	92.51%

Plants that contains it

• Zanthoxylum nitidum

Cross-Links

• PubChem: 162892528
• LOTUS: LTS0110741
• wikiData: Q105026447