(4-Ethyl-3-oxohexyl) 4-ethylhex-3-enoate

Details

• Internal ID: 4e80cb0c-8111-480b-9632-709eb73dfd8b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate
• SMILES (Canonical): CCC(CC)C(=O)CCOC(=O)CC=C(CC)CC
• SMILES (Isomeric): CCC(CC)C(=O)CCOC(=O)CC=C(CC)CC
• InChI: InChI=1S/C16H28O3/c1-5-13(6-2)9-10-16(18)19-12-11-15(17)14(7-3)8-4/h9,14H,5-8,10-12H2,1-4H3
• InChI Key: FPWHKDBDECIWEO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₃
• Molecular Weight: 268.39 g/mol
• Exact Mass: 268.20384475 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.8466	84.66%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8242	82.42%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.8745	87.45%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5812	58.12%
P-glycoprotein inhibitior	-	0.8594	85.94%
P-glycoprotein substrate	-	0.9096	90.96%
CYP3A4 substrate	-	0.5232	52.32%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.8554	85.54%
CYP2C9 inhibition	-	0.8152	81.52%
CYP2C19 inhibition	-	0.7513	75.13%
CYP2D6 inhibition	-	0.8946	89.46%
CYP1A2 inhibition	-	0.6607	66.07%
CYP2C8 inhibition	-	0.8291	82.91%
CYP inhibitory promiscuity	-	0.5918	59.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6223	62.23%
Carcinogenicity (trinary)	Non-required	0.5929	59.29%
Eye corrosion	-	0.6413	64.13%
Eye irritation	+	0.8406	84.06%
Skin irritation	-	0.5901	59.01%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4073	40.73%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8430	84.30%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6012	60.12%
Acute Oral Toxicity (c)	III	0.7420	74.20%
Estrogen receptor binding	-	0.7145	71.45%
Androgen receptor binding	-	0.7869	78.69%
Thyroid receptor binding	-	0.7739	77.39%
Glucocorticoid receptor binding	-	0.5537	55.37%
Aromatase binding	-	0.7493	74.93%
PPAR gamma	-	0.6964	69.64%
Honey bee toxicity	-	0.8525	85.25%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9683	96.83%

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	94.11%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.87%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.33%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	86.05%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.96%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.18%	96.00%

Plants that contains it

• Cassinia uncata

Cross-Links

• PubChem: 14191321
• LOTUS: LTS0009359
• wikiData: Q104999437