[2-[(2,3-Dimethylphenyl)methyl]-4-methylfuran-3-yl]methyl 4-hydroxypent-3-enoate

Details

• Internal ID: 432de387-eba4-493b-9e2f-b2fcf6bf2d2b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > o-Xylenes
• IUPAC Name: [2-[(2,3-dimethylphenyl)methyl]-4-methylfuran-3-yl]methyl 4-hydroxypent-3-enoate
• InChI: InChI=1S/C20H24O4/c1-13-6-5-7-17(16(13)4)10-19-18(14(2)11-23-19)12-24-20(22)9-8-15(3)21/h5-8,11,21H,9-10,12H2,1-4H3
• InChI Key: XUIVGGKBNNIOMU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.8407	84.07%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8472	84.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9007	90.07%
P-glycoprotein inhibitior	-	0.4527	45.27%
P-glycoprotein substrate	-	0.8593	85.93%
CYP3A4 substrate	+	0.5297	52.97%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8461	84.61%
CYP3A4 inhibition	-	0.6349	63.49%
CYP2C9 inhibition	-	0.7073	70.73%
CYP2C19 inhibition	-	0.6210	62.10%
CYP2D6 inhibition	-	0.9443	94.43%
CYP1A2 inhibition	+	0.5938	59.38%
CYP2C8 inhibition	+	0.7100	71.00%
CYP inhibitory promiscuity	+	0.6791	67.91%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.6536	65.36%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9526	95.26%
Skin irritation	-	0.7992	79.92%
Skin corrosion	-	0.9792	97.92%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8815	88.15%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.6637	66.37%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5632	56.32%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7495	74.95%
Acute Oral Toxicity (c)	III	0.5957	59.57%
Estrogen receptor binding	+	0.8038	80.38%
Androgen receptor binding	-	0.5177	51.77%
Thyroid receptor binding	+	0.6031	60.31%
Glucocorticoid receptor binding	+	0.6885	68.85%
Aromatase binding	+	0.5364	53.64%
PPAR gamma	+	0.7602	76.02%
Honey bee toxicity	-	0.8351	83.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.85%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.22%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.02%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.98%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.59%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.13%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.00%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.39%	94.00%

Plants that contains it

• Senecio glutinosus

Cross-Links

• PubChem: 162907156
• LOTUS: LTS0013405
• wikiData: Q105342339