2,3-Dimethoxy-5-(1-Propenyl)Phenol

Details

• Internal ID: 827763c4-3a21-4bd7-92ff-9a1b2522d308
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2,3-dimethoxy-5-[(E)-prop-1-enyl]phenol
• InChI: InChI=1S/C11H14O3/c1-4-5-8-6-9(12)11(14-3)10(7-8)13-2/h4-7,12H,1-3H3/b5-4+
• InChI Key: JBHSIYWHUIBYPL-SNAWJCMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 477800-92-3
• 2,3-dimethoxy-5-[(1E)-prop-1-en-1-yl]phenol
• 2,3-Dimethoxy-5-(1-propenyl)phenol
• 2,3-dimethoxy-5-[(E)-prop-1-enyl]phenol
• CHEMBL489518
• CS-0097184
• D75863

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.8401	84.01%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7678	76.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9825	98.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7419	74.19%
P-glycoprotein inhibitior	-	0.9630	96.30%
P-glycoprotein substrate	-	0.9572	95.72%
CYP3A4 substrate	-	0.6283	62.83%
CYP2C9 substrate	+	0.6090	60.90%
CYP2D6 substrate	-	0.6893	68.93%
CYP3A4 inhibition	-	0.8118	81.18%
CYP2C9 inhibition	-	0.9867	98.67%
CYP2C19 inhibition	-	0.8344	83.44%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.6638	66.38%
CYP2C8 inhibition	+	0.4930	49.30%
CYP inhibitory promiscuity	-	0.6139	61.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7821	78.21%
Carcinogenicity (trinary)	Non-required	0.5736	57.36%
Eye corrosion	+	0.5445	54.45%
Eye irritation	+	0.9552	95.52%
Skin irritation	+	0.6849	68.49%
Skin corrosion	-	0.8877	88.77%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4487	44.87%
Micronuclear	-	0.6367	63.67%
Hepatotoxicity	+	0.5055	50.55%
skin sensitisation	+	0.5135	51.35%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.6548	65.48%
Acute Oral Toxicity (c)	III	0.8191	81.91%
Estrogen receptor binding	-	0.5299	52.99%
Androgen receptor binding	-	0.7797	77.97%
Thyroid receptor binding	-	0.6440	64.40%
Glucocorticoid receptor binding	-	0.8539	85.39%
Aromatase binding	-	0.7600	76.00%
PPAR gamma	-	0.6510	65.10%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8805	88.05%

Targets

Proven Targets:

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	96.05%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.64%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.91%	96.09%
CHEMBL3194	P02766	Transthyretin	89.50%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.62%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.07%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.52%	99.17%
CHEMBL2535	P11166	Glucose transporter	80.89%	98.75%

Plants that contains it

• Smirnowia turkestana

Cross-Links

• PubChem: 10997885
• LOTUS: LTS0076573
• wikiData: Q105124356