[2-[(4-Methylfuran-2-yl)methylidene]-6-methylideneoct-7-enyl] acetate

Details

• Internal ID: 547cbb48-f322-4670-a536-9d8d3892117f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [2-[(4-methylfuran-2-yl)methylidene]-6-methylideneoct-7-enyl] acetate
• SMILES (Canonical): CC1=COC(=C1)C=C(CCCC(=C)C=C)COC(=O)C
• SMILES (Isomeric): CC1=COC(=C1)C=C(CCCC(=C)C=C)COC(=O)C
• InChI: InChI=1S/C17H22O3/c1-5-13(2)7-6-8-16(12-19-15(4)18)10-17-9-14(3)11-20-17/h5,9-11H,1-2,6-8,12H2,3-4H3
• InChI Key: FEZGASWANGXKMU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

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	+	0.7521	75.21%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7388	73.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5990	59.90%
P-glycoprotein inhibitior	-	0.8147	81.47%
P-glycoprotein substrate	-	0.8172	81.72%
CYP3A4 substrate	+	0.5578	55.78%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8611	86.11%
CYP3A4 inhibition	-	0.6947	69.47%
CYP2C9 inhibition	-	0.6848	68.48%
CYP2C19 inhibition	-	0.5478	54.78%
CYP2D6 inhibition	-	0.8650	86.50%
CYP1A2 inhibition	+	0.6985	69.85%
CYP2C8 inhibition	-	0.5998	59.98%
CYP inhibitory promiscuity	+	0.7373	73.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.6630	66.30%
Eye corrosion	-	0.7757	77.57%
Eye irritation	+	0.5291	52.91%
Skin irritation	-	0.6350	63.50%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8219	82.19%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6463	64.63%
skin sensitisation	+	0.5295	52.95%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6057	60.57%
Acute Oral Toxicity (c)	III	0.7589	75.89%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5514	55.14%
Thyroid receptor binding	-	0.5998	59.98%
Glucocorticoid receptor binding	+	0.7801	78.01%
Aromatase binding	+	0.5729	57.29%
PPAR gamma	+	0.5790	57.90%
Honey bee toxicity	-	0.8951	89.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9932	99.32%

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	95.98%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.83%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.77%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.94%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.21%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.52%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.86%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73083974
• LOTUS: LTS0003797
• wikiData: Q104994284