Propenyltrimethoxybenzol

Details

• Internal ID: 6875febb-4dab-49ca-9fe8-dfa38578909e
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1,2,3-trimethoxy-4-prop-1-enylbenzene
• InChI: InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3
• InChI Key: BWDCJRUCCWZCIY-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• SCHEMBL7862304

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8486	84.86%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7500	75.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9875	98.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7613	76.13%
P-glycoprotein inhibitior	-	0.9680	96.80%
P-glycoprotein substrate	-	0.9204	92.04%
CYP3A4 substrate	-	0.6435	64.35%
CYP2C9 substrate	+	0.6036	60.36%
CYP2D6 substrate	-	0.6859	68.59%
CYP3A4 inhibition	-	0.7836	78.36%
CYP2C9 inhibition	-	0.9829	98.29%
CYP2C19 inhibition	-	0.7913	79.13%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	+	0.6330	63.30%
CYP2C8 inhibition	+	0.4512	45.12%
CYP inhibitory promiscuity	+	0.6126	61.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7721	77.21%
Carcinogenicity (trinary)	Non-required	0.4991	49.91%
Eye corrosion	+	0.6412	64.12%
Eye irritation	+	0.9473	94.73%
Skin irritation	+	0.5322	53.22%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3760	37.60%
Micronuclear	-	0.6567	65.67%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.5969	59.69%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7744	77.44%
Estrogen receptor binding	-	0.6555	65.55%
Androgen receptor binding	-	0.6833	68.33%
Thyroid receptor binding	-	0.7001	70.01%
Glucocorticoid receptor binding	-	0.8871	88.71%
Aromatase binding	-	0.7136	71.36%
PPAR gamma	-	0.8304	83.04%
Honey bee toxicity	-	0.9062	90.62%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.8400	84.00%
Fish aquatic toxicity	+	0.9141	91.41%

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	94.64%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.54%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.83%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	84.80%	90.20%
CHEMBL2535	P11166	Glucose transporter	84.11%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	81.20%	93.31%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.99%	89.62%

Plants that contains it

• Pinus mugo

Cross-Links

• PubChem: 157738
• LOTUS: LTS0004812
• wikiData: Q104920382