[1-hydroxy-1-(5-oxo-2H-furan-2-yl)oct-2-en-4-yl] acetate

Details

• Internal ID: 4bf84ddd-1a95-445c-9135-06c363469ca3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [1-hydroxy-1-(5-oxo-2H-furan-2-yl)oct-2-en-4-yl] acetate
• SMILES (Canonical): CCCCC(C=CC(C1C=CC(=O)O1)O)OC(=O)C
• SMILES (Isomeric): CCCCC(C=CC(C1C=CC(=O)O1)O)OC(=O)C
• InChI: InChI=1S/C14H20O5/c1-3-4-5-11(18-10(2)15)6-7-12(16)13-8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3
• InChI Key: MHFMZMUZMCAZGK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 5
• 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	+	0.9704	97.04%
Caco-2	-	0.6779	67.79%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6970	69.70%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8637	86.37%
OATP1B3 inhibitior	+	0.9049	90.49%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8512	85.12%
P-glycoprotein inhibitior	-	0.8913	89.13%
P-glycoprotein substrate	-	0.7380	73.80%
CYP3A4 substrate	+	0.5568	55.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9000	90.00%
CYP3A4 inhibition	-	0.7993	79.93%
CYP2C9 inhibition	-	0.8947	89.47%
CYP2C19 inhibition	-	0.7900	79.00%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.7177	71.77%
CYP2C8 inhibition	-	0.7805	78.05%
CYP inhibitory promiscuity	-	0.9110	91.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6568	65.68%
Eye corrosion	-	0.9107	91.07%
Eye irritation	-	0.9436	94.36%
Skin irritation	+	0.4927	49.27%
Skin corrosion	-	0.8136	81.36%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6921	69.21%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5058	50.58%
skin sensitisation	-	0.7509	75.09%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4655	46.55%
Acute Oral Toxicity (c)	III	0.7150	71.50%
Estrogen receptor binding	-	0.5716	57.16%
Androgen receptor binding	-	0.7654	76.54%
Thyroid receptor binding	-	0.6365	63.65%
Glucocorticoid receptor binding	+	0.5908	59.08%
Aromatase binding	-	0.7508	75.08%
PPAR gamma	-	0.6469	64.69%
Honey bee toxicity	-	0.8995	89.95%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8369	83.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.25%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.80%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.69%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.10%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.40%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.97%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.10%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.76%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.75%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.61%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.41%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85416563
• LOTUS: LTS0193328
• wikiData: Q105163791