Sodium;octadeca-9,12-dienoate

Details

• Internal ID: 9827aa94-e151-4c3e-b57b-c41273f43f1b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: sodium;octadeca-9,12-dienoate
• SMILES (Canonical): CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Na+]
• SMILES (Isomeric): CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C18H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+1/p-1
• InChI Key: WYPBVHPKMJYUEO-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₁NaO₂
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.22217451 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• orb2939744
• sodium;octadeca-9,12-dienoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	+	0.6201	62.01%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.7952	79.52%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	-	0.4420	44.20%
OATP1B3 inhibitior	+	0.8540	85.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5686	56.86%
P-glycoprotein inhibitior	-	0.8702	87.02%
P-glycoprotein substrate	-	0.9324	93.24%
CYP3A4 substrate	-	0.6135	61.35%
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	-	0.8568	85.68%
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	+	0.9075	90.75%
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	-	0.4609	46.09%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5711	57.11%
skin sensitisation	-	0.5553	55.53%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8870	88.70%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.6302	63.02%
Acute Oral Toxicity (c)	III	0.5983	59.83%
Estrogen receptor binding	-	0.4798	47.98%
Androgen receptor binding	-	0.8509	85.09%
Thyroid receptor binding	+	0.6327	63.27%
Glucocorticoid receptor binding	-	0.7922	79.22%
Aromatase binding	-	0.7229	72.29%
PPAR gamma	+	0.8956	89.56%
Honey bee toxicity	-	0.9911	99.11%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.8578	85.78%
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	97.83%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.81%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.28%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.28%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.13%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.98%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.99%	97.29%
CHEMBL1781	P11387	DNA topoisomerase I	87.96%	97.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.43%	91.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.08%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.96%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.87%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.35%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.18%	93.56%

Plants that contains it

• Portulaca oleracea

Cross-Links

• PubChem: 44134802
• NPASS: NPC270329