Caffeic acid methyl ester

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	797774f6-c226-454c-8f80-a0f6fa761486
Taxonomy	Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name	methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)	COC(=O)C=CC1=CC(=C(C=C1)O)O
SMILES (Isomeric)	COC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI	InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
InChI Key	OCNYGKNIVPVPPX-HWKANZROSA-N
Popularity	243 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₀O₄
Molecular Weight	194.18 g/mol
Exact Mass	194.05790880 g/mol
Topological Polar Surface Area (TPSA)	66.80 Å²
XlogP	1.50

Synonyms

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3843-74-1

Caffeic acid methyl ester

methyl 3-(3,4-dihydroxyphenyl)acrylate

67667-67-8

(E)-methyl 3-(3,4-dihydroxyphenyl)acrylate

Methyl 3,4-dihydroxycinnamate

Caffeic acid, methyl ester

METHYLCAFFEATE

methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Methyl caffeate acid

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
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	99.01%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.31%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.84%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.91%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.12%	90.00%
CHEMBL3194	P02766	Transthyretin	86.97%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.87%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.69%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.86%	89.00%

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.

Alangium platanifolium

Anaphalis busua

Angelica dahurica