3-(3,4,5-Trimethoxyphenyl)-2-propen-1-ol

Details

• Internal ID: fd8a0d8e-1772-4ec9-91a6-81e7f45b278e
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: 3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C=CCO
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C=CCO
• InChI: InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3
• InChI Key: HZDDMDAKGIRCPP-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 1.20

Synonyms

• 3',4',5'-Trimethoxycinnamyl alcohol
• trans-3,4-5-Trimethoxycinnamyl alcohol
• trans-3-(3,4,5-Trimethoxyphenyl)allyl alcohol
• HZDDMDAKGIRCPP-UHFFFAOYSA-N
• DTXSID001294937
• AKOS017341547
• 3-(3,4,5-Trimethoxyphenyl) -2-propen-1-ol
• 3-(3',4',5'-trimethoxyphenyl) prop-2-en-1-ol

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.88%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.30%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.20%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.24%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.49%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.45%	86.92%

Plants that contains it

• Boronia pinnata
• Croton lechleri
• Dracaena draco
• Juniperus thurifera
• Litsea cubeba
• Macrosolen globosus
• Myristica fragrans
• Zanthoxylum nitidum

Cross-Links

• PubChem: 73924
• LOTUS: LTS0071419
• wikiData: Q104168539