16-Hydroxyhexadecanoate

Details

• Internal ID: aec31be6-3652-4f5e-88ce-1541ff08c150
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 16-hydroxyhexadecanoate
• SMILES (Canonical): C(CCCCCCCC(=O)[O-])CCCCCCCO
• SMILES (Isomeric): C(CCCCCCCC(=O)[O-])CCCCCCCO
• InChI: InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1
• InChI Key: UGAGPNKCDRTDHP-UHFFFAOYSA-M
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₁O₃-
• Molecular Weight: 271.42 g/mol
• Exact Mass: 271.22731985 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 15

Synonyms

• 16-HYDROXYPALMITATE
• juniperate
• omega-hydroxy-palmitate
• 16-hydroxy-hexadecanoate
• omega-hydroxy-hexadecanoate
• CHEBI:55329
• Q27124232

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8996	89.96%
Caco-2	-	0.5598	55.98%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8213	82.13%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9452	94.52%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8150	81.50%
P-glycoprotein inhibitior	-	0.9147	91.47%
P-glycoprotein substrate	-	0.9833	98.33%
CYP3A4 substrate	-	0.7176	71.76%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	-	0.9669	96.69%
CYP2C9 inhibition	-	0.8764	87.64%
CYP2C19 inhibition	-	0.9459	94.59%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.8586	85.86%
CYP2C8 inhibition	-	0.9777	97.77%
CYP inhibitory promiscuity	-	0.9799	97.99%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7204	72.04%
Eye corrosion	+	0.8400	84.00%
Eye irritation	+	0.9821	98.21%
Skin irritation	-	0.5516	55.16%
Skin corrosion	-	0.8467	84.67%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6517	65.17%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6356	63.56%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.8479	84.79%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6013	60.13%
Acute Oral Toxicity (c)	III	0.6394	63.94%
Estrogen receptor binding	-	0.8703	87.03%
Androgen receptor binding	-	0.8774	87.74%
Thyroid receptor binding	-	0.5092	50.92%
Glucocorticoid receptor binding	-	0.7290	72.90%
Aromatase binding	-	0.7409	74.09%
PPAR gamma	+	0.7789	77.89%
Honey bee toxicity	-	0.9644	96.44%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.7659	76.59%
Fish aquatic toxicity	-	0.6403	64.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.81%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.82%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.48%	94.45%

Plants that contains it

• Platycladus orientalis

Cross-Links

• PubChem: 7058075
• NPASS: NPC123006