(9R)-9-acetyloxydecanoic acid

Details

• Internal ID: 8de9b985-28ba-45ac-9738-5aefd1ff1fd4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (9R)-9-acetyloxydecanoic acid
• SMILES (Canonical): CC(CCCCCCCC(=O)O)OC(=O)C
• SMILES (Isomeric): C[C@H](CCCCCCCC(=O)O)OC(=O)C
• InChI: InChI=1S/C12H22O4/c1-10(16-11(2)13)8-6-4-3-5-7-9-12(14)15/h10H,3-9H2,1-2H3,(H,14,15)/t10-/m1/s1
• InChI Key: ZGBRBBXWSHUHMK-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9367	93.67%
Caco-2	+	0.6472	64.72%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8957	89.57%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9566	95.66%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7755	77.55%
P-glycoprotein inhibitior	-	0.9277	92.77%
P-glycoprotein substrate	-	0.9066	90.66%
CYP3A4 substrate	-	0.5909	59.09%
CYP2C9 substrate	+	0.6168	61.68%
CYP2D6 substrate	-	0.8932	89.32%
CYP3A4 inhibition	-	0.9189	91.89%
CYP2C9 inhibition	-	0.9094	90.94%
CYP2C19 inhibition	-	0.9518	95.18%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	-	0.8076	80.76%
CYP2C8 inhibition	-	0.9852	98.52%
CYP inhibitory promiscuity	-	0.9681	96.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7615	76.15%
Carcinogenicity (trinary)	Non-required	0.7855	78.55%
Eye corrosion	+	0.5531	55.31%
Eye irritation	+	0.6439	64.39%
Skin irritation	-	0.8349	83.49%
Skin corrosion	-	0.9825	98.25%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6096	60.96%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.7005	70.05%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.8211	82.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5483	54.83%
Acute Oral Toxicity (c)	III	0.8508	85.08%
Estrogen receptor binding	-	0.7598	75.98%
Androgen receptor binding	-	0.8576	85.76%
Thyroid receptor binding	-	0.6673	66.73%
Glucocorticoid receptor binding	-	0.7701	77.01%
Aromatase binding	-	0.7936	79.36%
PPAR gamma	-	0.5651	56.51%
Honey bee toxicity	-	0.9506	95.06%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9354	93.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.38%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.05%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	92.00%	92.26%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.25%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.24%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.47%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.24%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.84%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.29%	91.19%

Plants that contains it

• Plazia daphnoides

Cross-Links

• PubChem: 121007001
• LOTUS: LTS0247901
• wikiData: Q105375049