3,4,5-Trimethoxycinnamic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0530073c-0521-4323-b680-eabf700c0109
Taxonomy	Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name	(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
InChI Key	YTFVRYKNXDADBI-SNAWJCMRSA-N
Popularity	136 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₁₄O₅
Molecular Weight	238.24 g/mol
Exact Mass	238.08412354 g/mol
Topological Polar Surface Area (TPSA)	65.00 Å²
XlogP	1.40

Synonyms

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90-50-6

O-Methylsinapic acid

3,4,5-Trimethoxyphenylacrylic acid

(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

3,4,5-Trimethoxy-trans-cinnamic acid

(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid

2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, (2E)-

2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-

NSC-66175

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	31622.8 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	25118.9 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	25118.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.15%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.02%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.61%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.06%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.89%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.64%	89.00%
CHEMBL3194	P02766	Transthyretin	80.10%	90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Descurainia sophia

Hansenia forbesii

Hansenia weberbaueriana