5-Methoxy-2-allylphenol

Details

• Internal ID: 04458f19-1edd-4323-92c2-9f8edfd427f2
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 5-methoxy-2-prop-2-enylphenol
• SMILES (Canonical): COC1=CC(=C(C=C1)CC=C)O
• SMILES (Isomeric): COC1=CC(=C(C=C1)CC=C)O
• InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(12-2)7-10(8)11/h3,5-7,11H,1,4H2,2H3
• InChI Key: MKJJSXMKFUCBAM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.60

Synonyms

• 2-allyl-5-methoxyphenol
• 5-Methoxy-2-allylphenol
• SCHEMBL2843664

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	98.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.74%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.93%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	86.35%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.06%	96.12%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.26%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.86%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	82.64%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.55%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.70%	91.07%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.21%	97.36%

Plants that contains it

• Pinus contorta

Cross-Links

• PubChem: 6424515
• LOTUS: LTS0221545
• wikiData: Q105166023