3-(4-Hydroxy-3-methoxyphenyl)-prop-2-enol

Details

• Internal ID: c39122f3-92c8-4ffc-a3d7-652d5f6d9f69
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-(3-hydroxyprop-1-enyl)-2-methoxyphenol
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CCO)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CCO)O
• InChI: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3
• InChI Key: JMFRWRFFLBVWSI-UHFFFAOYSA-N
• Popularity: 251 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.40

Synonyms

• DTXSID9060029
• Oprea1_201369
• AKOS028108458
• 3-(4-hydroxy-3-methoxyphenyl)-prop-2-enol
• FT-0624038

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	98.40%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.80%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.86%	96.09%
CHEMBL3194	P02766	Transthyretin	91.29%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.36%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.46%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.06%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.60%	91.71%
CHEMBL4208	P20618	Proteasome component C5	85.09%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.52%	90.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.81%	99.15%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.43%	80.78%

Plants that contains it

• Acorus gramineus
• Artemisia xerophytica
• Asparagus cochinchinensis
• Broussonetia papyrifera
• Echinacea purpurea
• Fagus grandifolia
• Helicteres angustifolia
• Linum album
• Linum flavum
• Magnolia officinalis
• Oxytropis myriophylla
• Pinus strobus
• Xanthium spinosum

Cross-Links

• PubChem: 9983
• LOTUS: LTS0256062
• wikiData: Q104169674