15-Hexadecenoic acid

Details

• Internal ID: ccdba69c-b597-46c0-bea6-fc504317c744
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: hexadec-15-enoic acid
• InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18)
• InChI Key: HVODZEXFHPAFHB-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₂
• Molecular Weight: 254.41 g/mol
• Exact Mass: 254.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

• 4675-57-4
• DTXSID70470514
• RefChem:236607
• DTXCID00421332
• Hexadec-15-enoic Acid
• SCHEMBL842309
• G67522

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	-	0.5340	53.40%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.4568	45.68%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9300	93.00%
OATP1B3 inhibitior	+	0.8638	86.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6685	66.85%
P-glycoprotein inhibitior	-	0.9188	91.88%
P-glycoprotein substrate	-	0.9873	98.73%
CYP3A4 substrate	-	0.7097	70.97%
CYP2C9 substrate	+	0.6302	63.02%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.9391	93.91%
CYP2C9 inhibition	-	0.8440	84.40%
CYP2C19 inhibition	-	0.9539	95.39%
CYP2D6 inhibition	-	0.9681	96.81%
CYP1A2 inhibition	-	0.5832	58.32%
CYP2C8 inhibition	-	0.9507	95.07%
CYP inhibitory promiscuity	-	0.9696	96.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6535	65.35%
Carcinogenicity (trinary)	Non-required	0.6869	68.69%
Eye corrosion	+	0.9759	97.59%
Eye irritation	+	0.9549	95.49%
Skin irritation	+	0.7470	74.70%
Skin corrosion	-	0.7110	71.10%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6994	69.94%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	+	0.8537	85.37%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.8994	89.94%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6362	63.62%
Acute Oral Toxicity (c)	III	0.7880	78.80%
Estrogen receptor binding	-	0.7729	77.29%
Androgen receptor binding	-	0.9358	93.58%
Thyroid receptor binding	+	0.6690	66.90%
Glucocorticoid receptor binding	-	0.6103	61.03%
Aromatase binding	-	0.7345	73.45%
PPAR gamma	+	0.8112	81.12%
Honey bee toxicity	-	0.9433	94.33%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8295	82.95%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	0.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.33%	99.17%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	89.94%	91.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.21%	91.11%
CHEMBL1829	O15379	Histone deacetylase 3	86.08%	95.00%
CHEMBL2581	P07339	Cathepsin D	85.48%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	84.92%	97.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.17%	92.26%
CHEMBL221	P23219	Cyclooxygenase-1	82.08%	90.17%

Plants that contains it

• Laennecia filaginoides

Cross-Links

• PubChem: 11680418
• NPASS: NPC91944