Fusarester E

Details

• Internal ID: 7001d76d-7974-42a5-8567-adf62cdd8bcb
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-[(4E,6S)-4,6-dimethylocta-2,4-dien-2-yl]-6-methoxy-3,5-dimethylpyran-4-one
• InChI: InChI=1S/C18H26O3/c1-8-11(2)9-12(3)10-13(4)17-14(5)16(19)15(6)18(20-7)21-17/h9-11H,8H2,1-7H3/b12-9+,13-10?/t11-/m0/s1
• InChI Key: VVXIWDINVFYTTQ-FRTCBRJCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₃
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.66
• 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	+	0.9929	99.29%
Caco-2	+	0.8394	83.94%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7456	74.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8609	86.09%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8553	85.53%
P-glycoprotein inhibitior	-	0.6131	61.31%
P-glycoprotein substrate	-	0.8477	84.77%
CYP3A4 substrate	-	0.5054	50.54%
CYP2C9 substrate	-	0.6334	63.34%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.7067	70.67%
CYP2C19 inhibition	+	0.7599	75.99%
CYP2D6 inhibition	-	0.9252	92.52%
CYP1A2 inhibition	+	0.6259	62.59%
CYP2C8 inhibition	-	0.8667	86.67%
CYP inhibitory promiscuity	+	0.8295	82.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8231	82.31%
Carcinogenicity (trinary)	Non-required	0.5828	58.28%
Eye corrosion	-	0.9402	94.02%
Eye irritation	-	0.7841	78.41%
Skin irritation	-	0.7325	73.25%
Skin corrosion	-	0.9766	97.66%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7341	73.41%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.5776	57.76%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6149	61.49%
Acute Oral Toxicity (c)	III	0.7124	71.24%
Estrogen receptor binding	+	0.6945	69.45%
Androgen receptor binding	-	0.5161	51.61%
Thyroid receptor binding	+	0.5503	55.03%
Glucocorticoid receptor binding	-	0.4636	46.36%
Aromatase binding	+	0.7954	79.54%
PPAR gamma	+	0.6534	65.34%
Honey bee toxicity	-	0.8600	86.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9752	97.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.44%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.95%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.15%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.75%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.22%	97.21%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.13%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.00%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.66%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.53%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.10%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682275
• LOTUS: LTS0193888
• wikiData: Q105297937