(2E,8E)-2,8-Decadiene-4,6-diyn-1-ol acetate

Details

• Internal ID: d382d624-6d11-4d50-ae5c-10c74c193f6a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,8E)-deca-2,8-dien-4,6-diynyl] acetate
• SMILES (Canonical): CC=CC#CC#CC=CCOC(=O)C
• SMILES (Isomeric): C/C=C/C#CC#C/C=C/COC(=O)C
• InChI: InChI=1S/C12H12O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-4,9-10H,11H2,1-2H3/b4-3+,10-9+
• InChI Key: UMCLGRSXAWVDFB-SCPMJEMWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₂
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (2E,8E)-2,8-Decadiene-4,6-diyn-1-ol acetate
• [(2E,8E)-deca-2,8-dien-4,6-diynyl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	-	0.5753	57.53%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6851	68.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8692	86.92%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6479	64.79%
P-glycoprotein inhibitior	-	0.9668	96.68%
P-glycoprotein substrate	-	0.9527	95.27%
CYP3A4 substrate	-	0.5565	55.65%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.9436	94.36%
CYP2C9 inhibition	-	0.9254	92.54%
CYP2C19 inhibition	-	0.9252	92.52%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.6439	64.39%
CYP2C8 inhibition	-	0.9403	94.03%
CYP inhibitory promiscuity	-	0.7730	77.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5657	56.57%
Carcinogenicity (trinary)	Non-required	0.6873	68.73%
Eye corrosion	+	0.9746	97.46%
Eye irritation	+	0.5991	59.91%
Skin irritation	+	0.9364	93.64%
Skin corrosion	-	0.5066	50.66%
Ames mutagenesis	+	0.5663	56.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5482	54.82%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	+	0.7079	70.79%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7501	75.01%
Acute Oral Toxicity (c)	III	0.6533	65.33%
Estrogen receptor binding	-	0.7417	74.17%
Androgen receptor binding	-	0.8011	80.11%
Thyroid receptor binding	-	0.6419	64.19%
Glucocorticoid receptor binding	-	0.6102	61.02%
Aromatase binding	-	0.6542	65.42%
PPAR gamma	-	0.7840	78.40%
Honey bee toxicity	-	0.8252	82.52%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	+	0.8902	89.02%

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	94.09%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.20%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.94%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.06%	96.00%

Plants that contains it

• Grindelia hirsutula
• Plagiocheilus bogotensis

Cross-Links

• PubChem: 13845788
• LOTUS: LTS0213248
• wikiData: Q105275480