(2S)-3-[(Z)-16-methylheptadec-1-enoxy]propane-1,2-diol

Details

• Internal ID: 18b0b185-1363-4760-835f-5dec91de86d9
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycerol vinyl ethers
• IUPAC Name: (2S)-3-[(Z)-16-methylheptadec-1-enoxy]propane-1,2-diol
• SMILES (Canonical): CC(C)CCCCCCCCCCCCCC=COCC(CO)O
• SMILES (Isomeric): CC(C)CCCCCCCCCCCCC/C=C\OC[C@H](CO)O
• InChI: InChI=1S/C21H42O3/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24-19-21(23)18-22/h15,17,20-23H,3-14,16,18-19H2,1-2H3/b17-15-/t21-/m0/s1
• InChI Key: DFQUASFMMMHMNW-SBCUQWKCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₄₂O₃
• Molecular Weight: 342.60 g/mol
• Exact Mass: 342.31339520 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 5.60
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9639	96.39%
Caco-2	+	0.5367	53.67%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7560	75.60%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6791	67.91%
BSEP inhibitior	+	0.5611	56.11%
P-glycoprotein inhibitior	-	0.7617	76.17%
P-glycoprotein substrate	-	0.7840	78.40%
CYP3A4 substrate	-	0.5369	53.69%
CYP2C9 substrate	-	0.6339	63.39%
CYP2D6 substrate	-	0.7728	77.28%
CYP3A4 inhibition	-	0.8561	85.61%
CYP2C9 inhibition	-	0.8713	87.13%
CYP2C19 inhibition	-	0.8577	85.77%
CYP2D6 inhibition	-	0.9143	91.43%
CYP1A2 inhibition	-	0.6771	67.71%
CYP2C8 inhibition	-	0.9605	96.05%
CYP inhibitory promiscuity	-	0.9502	95.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.7334	73.34%
Eye corrosion	-	0.8964	89.64%
Eye irritation	-	0.6230	62.30%
Skin irritation	-	0.8108	81.08%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6464	64.64%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.4761	47.61%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9164	91.64%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.8822	88.22%
Acute Oral Toxicity (c)	III	0.5123	51.23%
Estrogen receptor binding	-	0.5965	59.65%
Androgen receptor binding	-	0.8115	81.15%
Thyroid receptor binding	+	0.6631	66.31%
Glucocorticoid receptor binding	-	0.5348	53.48%
Aromatase binding	-	0.6461	64.61%
PPAR gamma	+	0.7181	71.81%
Honey bee toxicity	-	0.9383	93.83%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7629	76.29%
Fish aquatic toxicity	+	0.6501	65.01%

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	96.60%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.97%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	91.21%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.14%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	86.20%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.99%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.01%	96.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.10%	92.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.46%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	81.53%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.92%	89.34%
CHEMBL1937	Q92769	Histone deacetylase 2	80.13%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162904578
• LOTUS: LTS0162579
• wikiData: Q104978238