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

Details

• Internal ID: 3a02a7cb-12e7-46ce-97c8-e477618aa40e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > o-Xylenes
• IUPAC Name: [2-[(2,3-dimethylphenyl)methyl]-4-methylfuran-3-yl]methyl 3-methylpent-2-enoate
• SMILES (Canonical): CCC(=CC(=O)OCC1=C(OC=C1C)CC2=CC=CC(=C2C)C)C
• SMILES (Isomeric): CCC(=CC(=O)OCC1=C(OC=C1C)CC2=CC=CC(=C2C)C)C
• InChI: InChI=1S/C21H26O3/c1-6-14(2)10-21(22)24-13-19-16(4)12-23-20(19)11-18-9-7-8-15(3)17(18)5/h7-10,12H,6,11,13H2,1-5H3
• InChI Key: AUUABIKYBWIYMZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₃
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.18819469 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.20
• H-Bond Acceptor: 3
• 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	+	0.9973	99.73%
Caco-2	+	0.9433	94.33%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7237	72.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8824	88.24%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9463	94.63%
P-glycoprotein inhibitior	+	0.8292	82.92%
P-glycoprotein substrate	-	0.7503	75.03%
CYP3A4 substrate	+	0.5549	55.49%
CYP2C9 substrate	-	0.5960	59.60%
CYP2D6 substrate	-	0.9009	90.09%
CYP3A4 inhibition	-	0.6482	64.82%
CYP2C9 inhibition	-	0.5575	55.75%
CYP2C19 inhibition	+	0.6816	68.16%
CYP2D6 inhibition	-	0.9249	92.49%
CYP1A2 inhibition	+	0.7660	76.60%
CYP2C8 inhibition	+	0.7220	72.20%
CYP inhibitory promiscuity	+	0.9253	92.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5322	53.22%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.9388	93.88%
Skin irritation	-	0.7657	76.57%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	+	0.5230	52.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.9303	93.03%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5914	59.14%
skin sensitisation	-	0.5511	55.11%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5410	54.10%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.8321	83.21%
Acute Oral Toxicity (c)	III	0.6203	62.03%
Estrogen receptor binding	+	0.7987	79.87%
Androgen receptor binding	+	0.6456	64.56%
Thyroid receptor binding	+	0.6816	68.16%
Glucocorticoid receptor binding	+	0.7572	75.72%
Aromatase binding	+	0.5715	57.15%
PPAR gamma	+	0.7667	76.67%
Honey bee toxicity	-	0.8732	87.32%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.88%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.78%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.15%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.27%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.72%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.88%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.08%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.04%	95.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.53%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.14%	94.00%

Plants that contains it

• Euryops jacksonii

Cross-Links

• PubChem: 162900553
• LOTUS: LTS0241808
• wikiData: Q104919139