Sodiumoleate

Details

• Internal ID: 1957c9aa-0a3a-43d9-a7a6-f596478aef10
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: sodium;octadec-9-enoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+]
• SMILES (Isomeric): CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1
• InChI Key: BCKXLBQYZLBQEK-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₃NaO₂
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.23782457 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

• sodium;octadec-9-enoate
• SCHEMBL3584
• 16558-02-4
• AKOS030228290

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	+	0.7127	71.27%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.7952	79.52%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.7500	75.00%
OATP1B3 inhibitior	+	0.8540	85.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7390	73.90%
P-glycoprotein inhibitior	-	0.8821	88.21%
P-glycoprotein substrate	-	0.9453	94.53%
CYP3A4 substrate	-	0.6349	63.49%
CYP2C9 substrate	-	0.5806	58.06%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.9592	95.92%
CYP2C9 inhibition	-	0.8887	88.87%
CYP2C19 inhibition	-	0.8952	89.52%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	+	0.6700	67.00%
CYP2C8 inhibition	-	0.9115	91.15%
CYP inhibitory promiscuity	-	0.8875	88.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6220	62.20%
Carcinogenicity (trinary)	Non-required	0.6745	67.45%
Eye corrosion	+	0.8313	83.13%
Eye irritation	+	0.9715	97.15%
Skin irritation	+	0.6780	67.80%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3944	39.44%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7039	70.39%
skin sensitisation	-	0.5553	55.53%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8870	88.70%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.5612	56.12%
Acute Oral Toxicity (c)	III	0.5983	59.83%
Estrogen receptor binding	-	0.7029	70.29%
Androgen receptor binding	-	0.8205	82.05%
Thyroid receptor binding	+	0.6250	62.50%
Glucocorticoid receptor binding	-	0.8662	86.62%
Aromatase binding	-	0.8709	87.09%
PPAR gamma	+	0.8715	87.15%
Honey bee toxicity	-	0.9899	98.99%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.9078	90.78%
Fish aquatic toxicity	+	0.9768	97.68%

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	97.78%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.91%	92.08%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.51%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.05%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.56%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.84%	85.94%
CHEMBL1781	P11387	DNA topoisomerase I	88.66%	97.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.68%	94.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.38%	91.81%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.48%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.77%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.81%	92.50%

Plants that contains it

• Portulaca oleracea

Cross-Links

• PubChem: 44135713
• NPASS: NPC257435