(E)-3-(2,3,4,5-tetramethoxyphenyl)prop-2-enal

Details

• Internal ID: 06f7ba2d-f540-455f-8203-fc813e8176b2
• Taxonomy: Phenylpropanoids and polyketides > Cinnamaldehydes
• IUPAC Name: (E)-3-(2,3,4,5-tetramethoxyphenyl)prop-2-enal
• InChI: InChI=1S/C13H16O5/c1-15-10-8-9(6-5-7-14)11(16-2)13(18-4)12(10)17-3/h5-8H,1-4H3/b6-5+
• InChI Key: JUIAYCOXGQGLKM-AATRIKPKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8789	87.89%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7925	79.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8511	85.11%
OATP1B3 inhibitior	+	0.9875	98.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5486	54.86%
P-glycoprotein inhibitior	-	0.9202	92.02%
P-glycoprotein substrate	-	0.9329	93.29%
CYP3A4 substrate	-	0.5949	59.49%
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	-	0.7169	71.69%
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	+	0.8583	85.83%
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	-	0.4485	44.85%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7988	79.88%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6100	61.00%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	+	0.7871	78.71%
Androgen receptor binding	-	0.6984	69.84%
Thyroid receptor binding	-	0.5250	52.50%
Glucocorticoid receptor binding	-	0.5518	55.18%
Aromatase binding	-	0.5089	50.89%
PPAR gamma	-	0.6535	65.35%
Honey bee toxicity	-	0.8640	86.40%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9521	95.21%

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	94.27%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.42%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.91%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.22%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.46%	90.00%

Plants that contains it

• Licaria chrysophylla

Cross-Links

• PubChem: 101712357
• LOTUS: LTS0001553
• wikiData: Q105135249