[(3S,8S)-3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl] acetate

Details

• Internal ID: 59a5dae1-5098-440b-891a-3ebd3bb21981
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(3S,8S)-3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl] acetate
• InChI: InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,18-19,21H,1-2,6-10H2,3H3/t18-,19-/m0/s1
• InChI Key: MMRIWXRWXAPEDX-OALUTQOASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₃
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9803	98.03%
Caco-2	-	0.6533	65.33%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5657	56.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9003	90.03%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6379	63.79%
P-glycoprotein inhibitior	-	0.8593	85.93%
P-glycoprotein substrate	-	0.8183	81.83%
CYP3A4 substrate	+	0.5517	55.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.8133	81.33%
CYP2C9 inhibition	-	0.8274	82.74%
CYP2C19 inhibition	-	0.8502	85.02%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	-	0.7591	75.91%
CYP2C8 inhibition	-	0.7490	74.90%
CYP inhibitory promiscuity	-	0.8523	85.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5458	54.58%
Carcinogenicity (trinary)	Non-required	0.6690	66.90%
Eye corrosion	+	0.9207	92.07%
Eye irritation	-	0.9539	95.39%
Skin irritation	+	0.5351	53.51%
Skin corrosion	-	0.7222	72.22%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3802	38.02%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6308	63.08%
skin sensitisation	+	0.8074	80.74%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.6864	68.64%
Estrogen receptor binding	-	0.6069	60.69%
Androgen receptor binding	-	0.6530	65.30%
Thyroid receptor binding	+	0.5578	55.78%
Glucocorticoid receptor binding	+	0.7841	78.41%
Aromatase binding	-	0.5438	54.38%
PPAR gamma	+	0.5860	58.60%
Honey bee toxicity	-	0.6819	68.19%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5163	51.63%
Fish aquatic toxicity	+	0.9450	94.50%

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	94.59%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.31%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	89.06%	94.75%
CHEMBL1829	O15379	Histone deacetylase 3	87.62%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.81%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	84.80%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.15%	89.34%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.28%	97.21%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.02%	92.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.40%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.20%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.01%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	81.29%	94.73%

Plants that contains it

• Gutierrezia sarothrae

Cross-Links

• PubChem: 162969618
• LOTUS: LTS0121657
• wikiData: Q105168026