methyl (2Z)-2-[(5S)-3,5-diethyl-5-[(E,2S,5S)-2-ethyl-5-hydroxyhex-3-enyl]furan-2-ylidene]acetate

Details

• Internal ID: 4fbd4df4-0886-4dbb-99b2-e3d588445fb9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: methyl (2Z)-2-[(5S)-3,5-diethyl-5-[(E,2S,5S)-2-ethyl-5-hydroxyhex-3-enyl]furan-2-ylidene]acetate
• InChI: InChI=1S/C19H30O4/c1-6-15(10-9-14(4)20)12-19(8-3)13-16(7-2)17(23-19)11-18(21)22-5/h9-11,13-15,20H,6-8,12H2,1-5H3/b10-9+,17-11-/t14-,15+,19-/m0/s1
• InChI Key: YNPVSGZQMXBKIO-VMDVTJIASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.21440943 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	+	0.7376	73.76%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6672	66.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8574	85.74%
OATP1B3 inhibitior	+	0.9238	92.38%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4725	47.25%
P-glycoprotein inhibitior	-	0.7477	74.77%
P-glycoprotein substrate	-	0.7540	75.40%
CYP3A4 substrate	+	0.5589	55.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8873	88.73%
CYP3A4 inhibition	-	0.9322	93.22%
CYP2C9 inhibition	-	0.8016	80.16%
CYP2C19 inhibition	-	0.7307	73.07%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.8017	80.17%
CYP2C8 inhibition	-	0.7652	76.52%
CYP inhibitory promiscuity	-	0.6808	68.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6051	60.51%
Eye corrosion	-	0.9508	95.08%
Eye irritation	-	0.9102	91.02%
Skin irritation	-	0.6229	62.29%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4505	45.05%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5454	54.54%
skin sensitisation	-	0.6052	60.52%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5249	52.49%
Acute Oral Toxicity (c)	III	0.5513	55.13%
Estrogen receptor binding	+	0.7107	71.07%
Androgen receptor binding	+	0.5417	54.17%
Thyroid receptor binding	+	0.6866	68.66%
Glucocorticoid receptor binding	+	0.5852	58.52%
Aromatase binding	-	0.5519	55.19%
PPAR gamma	+	0.6759	67.59%
Honey bee toxicity	-	0.7526	75.26%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8702	87.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.81%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.39%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	84.23%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	84.18%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.91%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.70%	90.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.01%	92.88%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.05%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162919891
• LOTUS: LTS0177384
• wikiData: Q105351076