2-Methoxycinnamic acid

Details

• Internal ID: dab07dca-7471-43df-9e21-640826f73209
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives > Coumaric acids
• IUPAC Name: (E)-3-(2-methoxyphenyl)prop-2-enoic acid
• SMILES (Canonical): COC1=CC=CC=C1C=CC(=O)O
• SMILES (Isomeric): COC1=CC=CC=C1/C=C/C(=O)O
• InChI: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
• InChI Key: FEGVSPGUHMGGBO-VOTSOKGWSA-N
• Popularity: 41 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80

Synonyms

• 6099-03-2
• 1011-54-7
• trans-2-Methoxycinnamic acid
• 3-(2-Methoxyphenyl)acrylic acid
• o-Methoxycinnamic acid
• Cinnamic acid, o-methoxy-
• 2-Propenoic acid, 3-(2-methoxyphenyl)-
• J77SK1Y4MY
• AI3-11206
• NSC-8135
• EINECS 213-785-1
• 2-Propenoic acid, 3-(2-methoxyphenyl)-, (E)-
• UNII-J77SK1Y4MY
• NSC-638141
• NCI-8135
• 2-Propenoic acid, 3-(2-methoxyphenyl)-, (2E)-
• EINECS 228-047-4
• NSC 638141
• RefChem:25845
• 213-785-1
• 228-047-4
• (E)-3-(2-Methoxyphenyl)acrylic acid
• (E)-3-(2-methoxyphenyl)prop-2-enoic acid
• (E)-o-Methoxycinnamic acid
• (2E)-3-(2-methoxyphenyl)prop-2-enoic acid
• (E)-3-(2-Methoxyphenyl)-2-propenoic acid
• MFCD00064238
• trans-O-Methyl-o-coumaric Acid
• NSC638141
• 2-Methoxy-cinnamic acid
• COUMARINIC ACID METHYL ETHER
• (2E)-3-(2-Methoxyphenyl)-2-propenoic acid #
• 2-Methoxycinnamic acid; AI3-11206
• 3-(2-Methoxyphenyl)-2-propenoic acid
• 2-Methoxy-zimtsaure
• trans-2-ethoxycinnamic acid
• (E)-2-methoxycinnamic acid
• SCHEMBL83064
• CHEMBL95203
• trans-O-Methyl-o-cumaric Acid
• orb1984120
• SCHEMBL7384740
• SCHEMBL11084881
• CHEBI:93692
• DTXSID60901605
• NSC8135
• CHEBI:136676
• HMS1748N22
• ALBB-007553
• BAA01154
• HY-N1386
• (E)-3-(2-Methoxyphenyl)acrylicacid
• 2-Methoxycinnamic acid, >=97.0%
• BBL013998
• s5758
• SBB043620
• STK411567
• AKOS000120225
• BS-3963
• FM71289
• (E)-3-(2-Methoxy-phenyl)-acrylic acid
• AC-34401
• LS-13766
• SY110015
• CS-0016806
• M0449
• NS00042542
• ST45026678
• (2E)-3-(2-Methoxyphenyl)-2-propenoic acid
• EN300-16920
• EN300-833000
• G61009
• H10727
• 2-Methoxycinnamic acid, predominantly trans, 98%
• F324449
• F551310
• 2-METHOXYCINNAMIC ACID (PREDOMINANTLY TRANS)
• Q63392780
• Z2311574127
• CD9AA602-23B3-4A72-B198-69C984F1152A

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	95.07%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.75%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.82%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.54%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.72%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.23%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	84.73%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.68%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	82.46%	90.20%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.06%	94.08%

Plants that contains it

• Cinnamomum aromaticum
• Neolitsea cassia

Cross-Links

• PubChem: 734154
• NPASS: NPC227255
• ChEMBL: CHEMBL95203