[(E,3S)-3,14-diacetyloxytetradec-12-en-8,10-diynyl] acetate

Details

• Internal ID: 3ae2dca2-f3ac-4b20-9c49-7e63c9c459ac
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(E,3S)-3,14-diacetyloxytetradec-12-en-8,10-diynyl] acetate
• SMILES (Canonical): CC(=O)OCCC(CCCCC#CC#CC=CCOC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OCC[C@H](CCCCC#CC#C/C=C/COC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H26O6/c1-17(21)24-15-12-10-8-6-4-5-7-9-11-13-20(26-19(3)23)14-16-25-18(2)22/h10,12,20H,7,9,11,13-16H2,1-3H3/b12-10+/t20-/m0/s1
• InChI Key: PXSUBLMVADHFOG-XETPZZHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9523	95.23%
Caco-2	-	0.5717	57.17%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8350	83.50%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8822	88.22%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5714	57.14%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7359	73.59%
CYP3A4 substrate	+	0.6193	61.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.6795	67.95%
CYP2C9 inhibition	-	0.8156	81.56%
CYP2C19 inhibition	-	0.8330	83.30%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	-	0.8283	82.83%
CYP2C8 inhibition	-	0.7315	73.15%
CYP inhibitory promiscuity	-	0.7795	77.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6123	61.23%
Carcinogenicity (trinary)	Non-required	0.6846	68.46%
Eye corrosion	-	0.5970	59.70%
Eye irritation	-	0.8904	89.04%
Skin irritation	-	0.6446	64.46%
Skin corrosion	-	0.9755	97.55%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6598	65.98%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5336	53.36%
skin sensitisation	-	0.8512	85.12%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.7856	78.56%
Acute Oral Toxicity (c)	III	0.7302	73.02%
Estrogen receptor binding	+	0.7076	70.76%
Androgen receptor binding	-	0.5654	56.54%
Thyroid receptor binding	+	0.6249	62.49%
Glucocorticoid receptor binding	+	0.7137	71.37%
Aromatase binding	+	0.5362	53.62%
PPAR gamma	+	0.7159	71.59%
Honey bee toxicity	-	0.7737	77.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9508	95.08%

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	95.21%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.02%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.77%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.79%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.05%	98.75%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.92%	92.95%
CHEMBL2581	P07339	Cathepsin D	81.51%	98.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.22%	97.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163000132
• LOTUS: LTS0105617
• wikiData: Q105216352