4-(Hydroxymethyl)hexadec-15-ene-1,2,6-triol

Details

• Internal ID: 6e7cb3e6-0753-4897-8424-08e1985b04d5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol
• SMILES (Canonical): C=CCCCCCCCCC(CC(CC(CO)O)CO)O
• SMILES (Isomeric): C=CCCCCCCCCC(CC(CC(CO)O)CO)O
• InChI: InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-16(20)11-15(13-18)12-17(21)14-19/h2,15-21H,1,3-14H2
• InChI Key: LRAFKVQWVKKBJQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₄O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6989	69.89%
Caco-2	-	0.8106	81.06%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7472	74.72%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9546	95.46%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8658	86.58%
P-glycoprotein inhibitior	-	0.9236	92.36%
P-glycoprotein substrate	-	0.8937	89.37%
CYP3A4 substrate	-	0.5534	55.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7283	72.83%
CYP3A4 inhibition	-	0.9114	91.14%
CYP2C9 inhibition	-	0.8940	89.40%
CYP2C19 inhibition	-	0.8927	89.27%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.8607	86.07%
CYP2C8 inhibition	-	0.9400	94.00%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.7546	75.46%
Eye corrosion	-	0.7939	79.39%
Eye irritation	-	0.6205	62.05%
Skin irritation	-	0.7685	76.85%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7384	73.84%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6556	65.56%
skin sensitisation	-	0.5468	54.68%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5763	57.63%
Acute Oral Toxicity (c)	III	0.6790	67.90%
Estrogen receptor binding	-	0.5972	59.72%
Androgen receptor binding	-	0.8562	85.62%
Thyroid receptor binding	+	0.5645	56.45%
Glucocorticoid receptor binding	+	0.6439	64.39%
Aromatase binding	-	0.6152	61.52%
PPAR gamma	-	0.5075	50.75%
Honey bee toxicity	-	0.6512	65.12%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6874	68.74%
Fish aquatic toxicity	-	0.6135	61.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.78%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	90.57%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.87%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.19%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	84.08%	87.45%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.28%	92.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.89%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.05%	93.56%
CHEMBL206	P03372	Estrogen receptor alpha	80.63%	97.64%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.47%	89.34%

Plants that contains it

• Sextonia rubra

Cross-Links

• PubChem: 163079248
• LOTUS: LTS0116278
• wikiData: Q104171230