3-Oxohexadecyl acetate

Details

• Internal ID: 6a34848a-7e52-44e2-9fae-ce84c980417d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 3-oxohexadecyl acetate
• SMILES (Canonical): CCCCCCCCCCCCCC(=O)CCOC(=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCC(=O)CCOC(=O)C
• InChI: InChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20)15-16-21-17(2)19/h3-16H2,1-2H3
• InChI Key: CGLATYJYVGGWSS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₃
• Molecular Weight: 298.50 g/mol
• Exact Mass: 298.25079494 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7754	77.54%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8412	84.12%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9361	93.61%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6872	68.72%
P-glycoprotein inhibitior	-	0.8150	81.50%
P-glycoprotein substrate	-	0.9115	91.15%
CYP3A4 substrate	-	0.5765	57.65%
CYP2C9 substrate	-	0.6285	62.85%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.9213	92.13%
CYP2C9 inhibition	-	0.8665	86.65%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	-	0.6631	66.31%
CYP2C8 inhibition	-	0.8828	88.28%
CYP inhibitory promiscuity	-	0.8209	82.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6323	63.23%
Carcinogenicity (trinary)	Non-required	0.6064	60.64%
Eye corrosion	+	0.8621	86.21%
Eye irritation	+	0.9739	97.39%
Skin irritation	-	0.8112	81.12%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4854	48.54%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8663	86.63%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6422	64.22%
Acute Oral Toxicity (c)	II	0.5356	53.56%
Estrogen receptor binding	-	0.9269	92.69%
Androgen receptor binding	-	0.7851	78.51%
Thyroid receptor binding	-	0.6497	64.97%
Glucocorticoid receptor binding	-	0.8018	80.18%
Aromatase binding	-	0.8479	84.79%
PPAR gamma	-	0.6828	68.28%
Honey bee toxicity	-	0.9764	97.64%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	+	0.8118	81.18%
Fish aquatic toxicity	+	0.9560	95.60%

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	96.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.47%	99.17%
CHEMBL240	Q12809	HERG	94.05%	89.76%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.23%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.65%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.75%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.90%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.30%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.70%	95.17%
CHEMBL230	P35354	Cyclooxygenase-2	85.17%	89.63%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.53%	91.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.96%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	81.96%	98.03%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.67%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.43%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.14%	100.00%

Plants that contains it

• Cochlospermum tinctorium

Cross-Links

• PubChem: 15726206
• LOTUS: LTS0258861
• wikiData: Q104957811