[(4E,6E,12S)-12-acetyloxytetradeca-4,6-dien-8,10-diynyl] acetate

Details

• Internal ID: a3bbd0a8-1cc0-4500-9de1-06f6d31704eb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(4E,6E,12S)-12-acetyloxytetradeca-4,6-dien-8,10-diynyl] acetate
• InChI: InChI=1S/C18H22O4/c1-4-18(22-17(3)20)14-12-10-8-6-5-7-9-11-13-15-21-16(2)19/h5-7,9,18H,4,11,13,15H2,1-3H3/b6-5+,9-7+/t18-/m0/s1
• InChI Key: ASMIGZJIULEHMR-BINCXPPGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	+	0.6638	66.38%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8099	80.99%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8841	88.41%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6031	60.31%
P-glycoprotein inhibitior	-	0.6232	62.32%
P-glycoprotein substrate	-	0.7897	78.97%
CYP3A4 substrate	+	0.5896	58.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.6229	62.29%
CYP2C9 inhibition	-	0.8586	85.86%
CYP2C19 inhibition	-	0.8689	86.89%
CYP2D6 inhibition	-	0.9188	91.88%
CYP1A2 inhibition	-	0.7295	72.95%
CYP2C8 inhibition	-	0.8065	80.65%
CYP inhibitory promiscuity	-	0.6718	67.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6223	62.23%
Carcinogenicity (trinary)	Non-required	0.6929	69.29%
Eye corrosion	-	0.6372	63.72%
Eye irritation	-	0.9380	93.80%
Skin irritation	-	0.5626	56.26%
Skin corrosion	-	0.9231	92.31%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7961	79.61%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5032	50.32%
skin sensitisation	-	0.6511	65.11%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.8080	80.80%
Acute Oral Toxicity (c)	III	0.8899	88.99%
Estrogen receptor binding	+	0.6904	69.04%
Androgen receptor binding	+	0.6486	64.86%
Thyroid receptor binding	-	0.5130	51.30%
Glucocorticoid receptor binding	+	0.5727	57.27%
Aromatase binding	+	0.5501	55.01%
PPAR gamma	-	0.5642	56.42%
Honey bee toxicity	-	0.8340	83.40%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8760	87.60%

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	95.73%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.37%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.37%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.32%	94.45%
CHEMBL202	P00374	Dihydrofolate reductase	84.64%	89.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.71%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.68%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.38%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.13%	98.75%

Plants that contains it

• Cotula coronopifolia

Cross-Links

• PubChem: 163101581
• LOTUS: LTS0274984
• wikiData: Q104917933