(Z)-2,7,13,13,14,15,15-heptadeuteriooctadec-9-enoic acid

Details

• Internal ID: 18087888-370e-4174-9638-a99554d19212
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (Z)-2,7,13,13,14,15,15-heptadeuteriooctadec-9-enoic acid
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCC(=O)O
• SMILES (Isomeric): [2H]C(CCCCC([2H])C(=O)O)C/C=C\CCC([2H])([2H])C([2H])C([2H])([2H])CCC
• InChI: InChI=1S/C18H34O2/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)/b10-9-/i4D2,5D,6D2,12D,17D
• InChI Key: ZQPPMHVWECSIRJ-HIOWUFTPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₂
• Molecular Weight: 289.50 g/mol
• Exact Mass: 289.299817545 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	-	0.6463	64.63%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.4580	45.80%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8437	84.37%
OATP1B3 inhibitior	-	0.4618	46.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8486	84.86%
P-glycoprotein inhibitior	-	0.6609	66.09%
P-glycoprotein substrate	-	0.7451	74.51%
CYP3A4 substrate	+	0.5223	52.23%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9131	91.31%
CYP2C9 inhibition	-	0.8828	88.28%
CYP2C19 inhibition	-	0.9331	93.31%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	+	0.9271	92.71%
CYP2C8 inhibition	-	0.8062	80.62%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7035	70.35%
Carcinogenicity (trinary)	Non-required	0.6985	69.85%
Eye corrosion	+	0.9402	94.02%
Eye irritation	-	0.8884	88.84%
Skin irritation	+	0.8430	84.30%
Skin corrosion	+	0.5635	56.35%
Ames mutagenesis	-	0.5798	57.98%
Human Ether-a-go-go-Related Gene inhibition	-	0.6300	63.00%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	+	0.8574	85.74%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.7237	72.37%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7387	73.87%
Acute Oral Toxicity (c)	IV	0.7581	75.81%
Estrogen receptor binding	+	0.7614	76.14%
Androgen receptor binding	-	0.7715	77.15%
Thyroid receptor binding	+	0.5829	58.29%
Glucocorticoid receptor binding	+	0.6874	68.74%
Aromatase binding	-	0.4926	49.26%
PPAR gamma	+	0.6392	63.92%
Honey bee toxicity	-	0.9481	94.81%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9642	96.42%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	600 nM	IC50	via Super-PRED
CHEMBL2219	P35236	Protein-tyrosine phosphatase LC-PTP	801 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.16%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	94.14%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	93.36%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.65%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.24%	96.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.84%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.86%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.06%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.12%	93.56%

Plants that contains it

• Linum usitatissimum

Cross-Links

• PubChem: 10755888
• NPASS: NPC20969