2,4,5-Trimethoxycinnamaldehyde

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	4288f440-7567-4cc1-b330-2179af18f714
Taxonomy	Phenylpropanoids and polyketides > Cinnamaldehydes
IUPAC Name	3-(2,4,5-trimethoxyphenyl)prop-2-enal
SMILES (Canonical)	COC1=CC(=C(C=C1C=CC=O)OC)OC
SMILES (Isomeric)	COC1=CC(=C(C=C1C=CC=O)OC)OC
InChI	InChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3
InChI Key	DNAVOCNYHNNEQI-UHFFFAOYSA-N
Popularity	10 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₁₄O₄
Molecular Weight	222.24 g/mol
Exact Mass	222.08920892 g/mol
Topological Polar Surface Area (TPSA)	44.80 Å²
XlogP	1.90
Atomic LogP (AlogP)	1.92
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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2,4,5-trimethoxycinnamaldehyde

3,4,6-trimethoxycinnamaldehyde

DNAVOCNYHNNEQI-UHFFFAOYSA-N

AKOS017883394

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 (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8924	89.24%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7925	79.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3542	35.42%
OATP1B3 inhibitior	+	0.9875	98.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5855	58.55%
P-glycoprotein inhibitior	-	0.9529	95.29%
P-glycoprotein substrate	-	0.9350	93.50%
CYP3A4 substrate	-	0.6329	63.29%
CYP2C9 substrate	+	0.5954	59.54%
CYP2D6 substrate	-	0.7817	78.17%
CYP3A4 inhibition	-	0.5513	55.13%
CYP2C9 inhibition	-	0.9850	98.50%
CYP2C19 inhibition	-	0.6199	61.99%
CYP2D6 inhibition	-	0.9537	95.37%
CYP1A2 inhibition	+	0.6673	66.73%
CYP2C8 inhibition	-	0.8666	86.66%
CYP inhibitory promiscuity	+	0.5633	56.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7914	79.14%
Carcinogenicity (trinary)	Non-required	0.5944	59.44%
Eye corrosion	+	0.5236	52.36%
Eye irritation	+	0.9562	95.62%
Skin irritation	-	0.6292	62.92%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4051	40.51%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7988	79.88%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.4655	46.55%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	-	0.6293	62.93%
Androgen receptor binding	-	0.8535	85.35%
Thyroid receptor binding	-	0.6978	69.78%
Glucocorticoid receptor binding	-	0.6690	66.90%
Aromatase binding	-	0.5814	58.14%
PPAR gamma	-	0.7968	79.68%
Honey bee toxicity	-	0.8751	87.51%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9521	95.21%

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.56%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.03%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.57%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	80.14%	94.73%

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.