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

Details

• Internal ID: 6d731507-42a5-4f8a-ac3d-883bab2c241b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > o-Xylenes
• IUPAC Name: [2-[(2,3-dimethylphenyl)methyl]-4-methylfuran-3-yl]methyl 3-methylbut-2-enoate
• SMILES (Canonical): CC1=C(C(=CC=C1)CC2=C(C(=CO2)C)COC(=O)C=C(C)C)C
• SMILES (Isomeric): CC1=C(C(=CC=C1)CC2=C(C(=CO2)C)COC(=O)C=C(C)C)C
• InChI: InChI=1S/C20H24O3/c1-13(2)9-20(21)23-12-18-15(4)11-22-19(18)10-17-8-6-7-14(3)16(17)5/h6-9,11H,10,12H2,1-5H3
• InChI Key: SZGWBVHLZGOUNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.9416	94.16%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8600	86.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8975	89.75%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8673	86.73%
P-glycoprotein inhibitior	-	0.4546	45.46%
P-glycoprotein substrate	-	0.8036	80.36%
CYP3A4 substrate	+	0.5332	53.32%
CYP2C9 substrate	-	0.5960	59.60%
CYP2D6 substrate	-	0.9009	90.09%
CYP3A4 inhibition	-	0.6763	67.63%
CYP2C9 inhibition	-	0.5929	59.29%
CYP2C19 inhibition	+	0.6602	66.02%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	+	0.7249	72.49%
CYP2C8 inhibition	+	0.5943	59.43%
CYP inhibitory promiscuity	+	0.9072	90.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7128	71.28%
Carcinogenicity (trinary)	Non-required	0.5937	59.37%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.8358	83.58%
Skin irritation	-	0.7675	76.75%
Skin corrosion	-	0.9781	97.81%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9169	91.69%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6289	62.89%
skin sensitisation	+	0.5159	51.59%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.7689	76.89%
Acute Oral Toxicity (c)	III	0.5235	52.35%
Estrogen receptor binding	+	0.8432	84.32%
Androgen receptor binding	+	0.6278	62.78%
Thyroid receptor binding	+	0.5549	55.49%
Glucocorticoid receptor binding	+	0.7813	78.13%
Aromatase binding	+	0.5524	55.24%
PPAR gamma	+	0.6509	65.09%
Honey bee toxicity	-	0.8641	86.41%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9968	99.68%

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	96.49%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.34%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.47%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.09%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.02%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.33%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.08%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.00%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.49%	96.95%

Plants that contains it

• Euryops jacksonii

Cross-Links

• PubChem: 101599459
• LOTUS: LTS0068408
• wikiData: Q105264107