[2-[(5,6-Dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl]methyl 3-methylbut-2-enoate

Details

• Internal ID: 86836cef-9e46-4ddb-a533-008ca95d2ded
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [2-[(5,6-dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl]methyl 3-methylbut-2-enoate
• SMILES (Canonical): CC1=C(C(=CCC1)CC2=C(C(=CO2)C)COC(=O)C=C(C)C)C
• SMILES (Isomeric): CC1=C(C(=CCC1)CC2=C(C(=CO2)C)COC(=O)C=C(C)C)C
• InChI: InChI=1S/C20H26O3/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/h8-9,11H,6-7,10,12H2,1-5H3
• InChI Key: GHYFYELCMNPFTP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.20
• 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	+	0.9962	99.62%
Caco-2	+	0.8803	88.03%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8014	80.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.9160	91.60%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7475	74.75%
P-glycoprotein inhibitior	-	0.5643	56.43%
P-glycoprotein substrate	-	0.8482	84.82%
CYP3A4 substrate	+	0.5747	57.47%
CYP2C9 substrate	-	0.5960	59.60%
CYP2D6 substrate	-	0.9009	90.09%
CYP3A4 inhibition	-	0.6017	60.17%
CYP2C9 inhibition	-	0.5464	54.64%
CYP2C19 inhibition	+	0.6524	65.24%
CYP2D6 inhibition	-	0.8729	87.29%
CYP1A2 inhibition	+	0.7184	71.84%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8031	80.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7428	74.28%
Carcinogenicity (trinary)	Non-required	0.5491	54.91%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.7351	73.51%
Skin irritation	-	0.7566	75.66%
Skin corrosion	-	0.9788	97.88%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8257	82.57%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.5838	58.38%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5730	57.30%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.8155	81.55%
Acute Oral Toxicity (c)	III	0.4485	44.85%
Estrogen receptor binding	+	0.6331	63.31%
Androgen receptor binding	+	0.6674	66.74%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6904	69.04%
Aromatase binding	-	0.5289	52.89%
PPAR gamma	+	0.6847	68.47%
Honey bee toxicity	-	0.8429	84.29%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9972	99.72%

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	96.04%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.07%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	93.38%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.43%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.80%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.52%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.72%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.52%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.36%	95.50%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.35%	86.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.60%	94.45%

Plants that contains it

• Euryops jacksonii

Cross-Links

• PubChem: 14890331
• LOTUS: LTS0263071
• wikiData: Q105008806