Fusarester D

Details

• Internal ID: 4a4f3925-c9b9-4da3-b088-ab20f7220bf5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-[(4S,6S)-6-(hydroxymethyl)-4-methyloct-2-en-2-yl]-6-methoxypyran-4-one
• SMILES (Canonical): CCC(CC(C)C=C(C)C1=CC(=O)C=C(O1)OC)CO
• SMILES (Isomeric): CC[C@@H](C[C@H](C)C=C(C)C1=CC(=O)C=C(O1)OC)CO
• InChI: InChI=1S/C16H24O4/c1-5-13(10-17)7-11(2)6-12(3)15-8-14(18)9-16(19-4)20-15/h6,8-9,11,13,17H,5,7,10H2,1-4H3/t11-,13+/m1/s1
• InChI Key: SYSUSPJXALIYLU-YPMHNXCESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.7820	78.20%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7010	70.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8303	83.03%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8311	83.11%
P-glycoprotein inhibitior	-	0.8785	87.85%
P-glycoprotein substrate	-	0.8030	80.30%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6275	62.75%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	-	0.6199	61.99%
CYP2C9 inhibition	-	0.7276	72.76%
CYP2C19 inhibition	+	0.5609	56.09%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	-	0.5196	51.96%
CYP2C8 inhibition	-	0.7687	76.87%
CYP inhibitory promiscuity	-	0.5699	56.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8531	85.31%
Carcinogenicity (trinary)	Non-required	0.6738	67.38%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9576	95.76%
Skin irritation	-	0.7646	76.46%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6446	64.46%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6198	61.98%
skin sensitisation	-	0.7326	73.26%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6894	68.94%
Acute Oral Toxicity (c)	III	0.6777	67.77%
Estrogen receptor binding	+	0.5915	59.15%
Androgen receptor binding	+	0.6364	63.64%
Thyroid receptor binding	-	0.5258	52.58%
Glucocorticoid receptor binding	+	0.6287	62.87%
Aromatase binding	+	0.6623	66.23%
PPAR gamma	+	0.6564	65.64%
Honey bee toxicity	-	0.7806	78.06%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9356	93.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.37%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.14%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.05%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.75%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.40%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.04%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.84%	96.95%
CHEMBL2535	P11166	Glucose transporter	81.13%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.90%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.75%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682274
• LOTUS: LTS0043029
• wikiData: Q105263769