Fusarester C

Details

• Internal ID: 9a5ad166-1ebd-4bb2-9d2a-ef9ad92349e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-[(4S,6S)-4,6-dimethyloct-2-en-2-yl]-6-methoxypyran-4-one
• InChI: InChI=1S/C16H24O3/c1-6-11(2)7-12(3)8-13(4)15-9-14(17)10-16(18-5)19-15/h8-12H,6-7H2,1-5H3/t11-,12-/m0/s1
• InChI Key: RLXRXFFPUSMRGH-RYUDHWBXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 2-[(4S,6S)-4,6-dimethyloct-2-en-2-yl]-6-methoxypyran-4-one
• 2-((4S,6S)-4,6-dimethyloct-2-en-2-yl)-6-methoxypyran-4-one
• RefChem:141887
• CHEBI:226953

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.9214	92.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6293	62.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8340	83.40%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8217	82.17%
P-glycoprotein inhibitior	-	0.8111	81.11%
P-glycoprotein substrate	-	0.8349	83.49%
CYP3A4 substrate	-	0.5329	53.29%
CYP2C9 substrate	-	0.6334	63.34%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	-	0.8741	87.41%
CYP2C9 inhibition	-	0.7796	77.96%
CYP2C19 inhibition	+	0.6749	67.49%
CYP2D6 inhibition	-	0.8996	89.96%
CYP1A2 inhibition	+	0.6431	64.31%
CYP2C8 inhibition	-	0.7750	77.50%
CYP inhibitory promiscuity	+	0.7137	71.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8049	80.49%
Carcinogenicity (trinary)	Non-required	0.5764	57.64%
Eye corrosion	-	0.9439	94.39%
Eye irritation	-	0.7846	78.46%
Skin irritation	-	0.6198	61.98%
Skin corrosion	-	0.9720	97.20%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7950	79.50%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.6076	60.76%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7845	78.45%
Acute Oral Toxicity (c)	III	0.7344	73.44%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6552	65.52%
Thyroid receptor binding	-	0.5591	55.91%
Glucocorticoid receptor binding	-	0.6003	60.03%
Aromatase binding	+	0.6265	62.65%
PPAR gamma	+	0.6611	66.11%
Honey bee toxicity	-	0.7458	74.58%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9695	96.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.84%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.53%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.58%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.41%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.15%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.00%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.24%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.18%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.52%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.12%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682273
• LOTUS: LTS0137591
• wikiData: Q105240590