2-Oxo-nonadecanoic acid

Details

• Internal ID: f5d696f0-86a6-413b-b890-6ec6a362b52f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 2-oxononadecanoic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)C(=O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)C(=O)O
• InChI: InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22/h2-17H2,1H3,(H,21,22)
• InChI Key: GLFSTVQYXPOBGJ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₃
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.26644501 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 5.90
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

• 2-oxononadecanoic acid
• nonadeconoic acid
• LMFA01060130
• SCHEMBL13653834
• CHEBI:176713

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9684	96.84%
Caco-2	+	0.5884	58.84%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8080	80.80%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9118	91.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7267	72.67%
P-glycoprotein inhibitior	-	0.8391	83.91%
P-glycoprotein substrate	-	0.9428	94.28%
CYP3A4 substrate	-	0.7318	73.18%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.8822	88.22%
CYP3A4 inhibition	-	0.9466	94.66%
CYP2C9 inhibition	-	0.8917	89.17%
CYP2C19 inhibition	-	0.9248	92.48%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.5675	56.75%
CYP2C8 inhibition	-	0.9554	95.54%
CYP inhibitory promiscuity	-	0.9671	96.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7858	78.58%
Carcinogenicity (trinary)	Non-required	0.6842	68.42%
Eye corrosion	+	0.8468	84.68%
Eye irritation	+	0.9807	98.07%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.7643	76.43%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5752	57.52%
skin sensitisation	+	0.5201	52.01%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.7531	75.31%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4945	49.45%
Acute Oral Toxicity (c)	III	0.7447	74.47%
Estrogen receptor binding	-	0.8029	80.29%
Androgen receptor binding	-	0.8065	80.65%
Thyroid receptor binding	+	0.5491	54.91%
Glucocorticoid receptor binding	-	0.7292	72.92%
Aromatase binding	-	0.8209	82.09%
PPAR gamma	+	0.6466	64.66%
Honey bee toxicity	-	0.9972	99.72%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7284	72.84%
Fish aquatic toxicity	+	0.9357	93.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.68%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.23%	92.08%
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.91%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	89.71%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.77%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.69%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.33%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.06%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.52%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.50%	93.56%

Plants that contains it

• Lepidium meyenii

Cross-Links

• PubChem: 5312918
• LOTUS: LTS0108569
• wikiData: Q105010876