3-Acetyloxytetradeca-4,6,12-trien-8,10-diynyl acetate

Details

• Internal ID: 4de6db09-9dfb-4c25-8a87-c76cac7e04c0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl acetate
• SMILES (Canonical): CC=CC#CC#CC=CC=CC(CCOC(=O)C)OC(=O)C
• SMILES (Isomeric): CC=CC#CC#CC=CC=CC(CCOC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3
• InChI Key: PGHCYQUSYHWJAI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9656	96.56%
Caco-2	-	0.5360	53.60%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8207	82.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5719	57.19%
P-glycoprotein inhibitior	-	0.8179	81.79%
P-glycoprotein substrate	-	0.8046	80.46%
CYP3A4 substrate	+	0.5692	56.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.5751	57.51%
CYP2C9 inhibition	-	0.8399	83.99%
CYP2C19 inhibition	-	0.8675	86.75%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	-	0.7917	79.17%
CYP2C8 inhibition	-	0.8328	83.28%
CYP inhibitory promiscuity	-	0.7421	74.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5823	58.23%
Carcinogenicity (trinary)	Non-required	0.6772	67.72%
Eye corrosion	+	0.5089	50.89%
Eye irritation	-	0.9682	96.82%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9087	90.87%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7238	72.38%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5164	51.64%
skin sensitisation	-	0.7655	76.55%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7935	79.35%
Acute Oral Toxicity (c)	III	0.7216	72.16%
Estrogen receptor binding	+	0.6929	69.29%
Androgen receptor binding	-	0.5866	58.66%
Thyroid receptor binding	+	0.5241	52.41%
Glucocorticoid receptor binding	+	0.6187	61.87%
Aromatase binding	+	0.5905	59.05%
PPAR gamma	+	0.5949	59.49%
Honey bee toxicity	-	0.7058	70.58%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8098	80.98%

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	94.26%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.15%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.01%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.07%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.77%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.74%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.97%	89.34%

Plants that contains it

• Atractylodes lancea
• Carthamus tinctorius
• Centaurea diluta
• Centaurea macrocephala
• Dahlia australis
• Pleiotaxis rugosa

Cross-Links

• PubChem: 85040203
• LOTUS: LTS0273113
• wikiData: Q105208389