8-Hydroxyheptadec-4,6-diyn-3-yl acetate

Details

• Internal ID: 74e7c798-1413-404c-87fc-12b73df11506
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 8-hydroxyheptadeca-4,6-diyn-3-yl acetate
• SMILES (Canonical): CCCCCCCCCC(C#CC#CC(CC)OC(=O)C)O
• SMILES (Isomeric): CCCCCCCCCC(C#CC#CC(CC)OC(=O)C)O
• InChI: InChI=1S/C19H30O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h18-19,21H,4-11,14H2,1-3H3
• InChI Key: VAKXLUHTYNZAFY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• 865152-07-4
• 8-hydroxyheptadeca-4,6-diyn-3-yl Acetate
• CHEMBL254431
• SCHEMBL5276993
• DTXSID90468019

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.5692	56.92%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7663	76.63%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9464	94.64%
OATP1B3 inhibitior	+	0.9062	90.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5081	50.81%
P-glycoprotein inhibitior	-	0.7760	77.60%
P-glycoprotein substrate	-	0.7334	73.34%
CYP3A4 substrate	-	0.5110	51.10%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8426	84.26%
CYP3A4 inhibition	-	0.7890	78.90%
CYP2C9 inhibition	-	0.7458	74.58%
CYP2C19 inhibition	-	0.8455	84.55%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9070	90.70%
CYP inhibitory promiscuity	-	0.8241	82.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7215	72.15%
Carcinogenicity (trinary)	Non-required	0.7221	72.21%
Eye corrosion	+	0.5452	54.52%
Eye irritation	-	0.6814	68.14%
Skin irritation	-	0.7681	76.81%
Skin corrosion	-	0.8885	88.85%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5241	52.41%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5211	52.11%
skin sensitisation	+	0.7781	77.81%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8997	89.97%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.6273	62.73%
Acute Oral Toxicity (c)	III	0.6931	69.31%
Estrogen receptor binding	+	0.5314	53.14%
Androgen receptor binding	-	0.5796	57.96%
Thyroid receptor binding	+	0.6798	67.98%
Glucocorticoid receptor binding	-	0.4719	47.19%
Aromatase binding	-	0.7307	73.07%
PPAR gamma	-	0.5139	51.39%
Honey bee toxicity	-	0.9508	95.08%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6821	68.21%
Fish aquatic toxicity	+	0.9386	93.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.48%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.24%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.13%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.06%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.88%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.10%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.50%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.32%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.24%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.72%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.32%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.56%	85.94%
CHEMBL3837	P07711	Cathepsin L	80.25%	96.61%

Plants that contains it

• Cussonia zimmermannii

Cross-Links

• PubChem: 11522391
• LOTUS: LTS0115007
• wikiData: Q82295110