[(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate

Details

• Internal ID: 7d2e7a21-4df1-47c4-ad10-c882cc119948
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate
• SMILES (Canonical): CCC=CC=CCC(C(CC=CC#C)Cl)OC(=O)C
• SMILES (Isomeric): CC/C=C/C=C\CC(C(C/C=C\C#C)Cl)OC(=O)C
• InChI: InChI=1S/C16H21ClO2/c1-4-6-8-9-11-13-16(19-14(3)18)15(17)12-10-7-5-2/h2,6-11,15-16H,4,12-13H2,1,3H3/b8-6+,10-7-,11-9-
• InChI Key: GJNIZHUDNBTUTM-FLZUSWORSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁ClO₂
• Molecular Weight: 280.79 g/mol
• Exact Mass: 280.1230076 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.5659	56.59%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6805	68.05%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8872	88.72%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7957	79.57%
P-glycoprotein inhibitior	-	0.8495	84.95%
P-glycoprotein substrate	-	0.8825	88.25%
CYP3A4 substrate	+	0.5093	50.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8219	82.19%
CYP2C9 inhibition	-	0.7858	78.58%
CYP2C19 inhibition	-	0.6238	62.38%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.5248	52.48%
CYP2C8 inhibition	-	0.8352	83.52%
CYP inhibitory promiscuity	-	0.5657	56.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6551	65.51%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	+	0.8639	86.39%
Eye irritation	-	0.9786	97.86%
Skin irritation	+	0.5604	56.04%
Skin corrosion	+	0.6061	60.61%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8659	86.59%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5711	57.11%
skin sensitisation	+	0.8532	85.32%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5637	56.37%
Acute Oral Toxicity (c)	III	0.6657	66.57%
Estrogen receptor binding	+	0.6252	62.52%
Androgen receptor binding	-	0.6589	65.89%
Thyroid receptor binding	-	0.5966	59.66%
Glucocorticoid receptor binding	-	0.5224	52.24%
Aromatase binding	-	0.5089	50.89%
PPAR gamma	-	0.6089	60.89%
Honey bee toxicity	-	0.7549	75.49%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9239	92.39%

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	91.43%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.05%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.30%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.32%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.20%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.27%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.36%	96.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.09%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.97%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.52%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.94%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.90%	97.21%
CHEMBL4040	P28482	MAP kinase ERK2	80.39%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45270506
• LOTUS: LTS0211631
• wikiData: Q105009488