8-Decene-4,6-diyn-1-ol, acetate, (Z)-

Details

• Internal ID: 8383e849-8f18-4366-9004-015d4beff3fe
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(Z)-dec-8-en-4,6-diynyl] acetate
• InChI: InChI=1S/C12H14O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-4H,9-11H2,1-2H3/b4-3-
• InChI Key: POFUIXIUNQEQNM-ARJAWSKDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• (Z)-Deca-8-en-4,6-diyn-1-yl acetate
• 8-Decene-4,6-diyn-1-ol, acetate, (Z)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.5513	55.13%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6283	62.83%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8016	80.16%
P-glycoprotein inhibitior	-	0.9708	97.08%
P-glycoprotein substrate	-	0.9056	90.56%
CYP3A4 substrate	+	0.5135	51.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.8954	89.54%
CYP2C9 inhibition	-	0.9402	94.02%
CYP2C19 inhibition	-	0.9319	93.19%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	-	0.5774	57.74%
CYP2C8 inhibition	-	0.8473	84.73%
CYP inhibitory promiscuity	-	0.7772	77.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	+	0.9648	96.48%
Eye irritation	-	0.5146	51.46%
Skin irritation	+	0.8561	85.61%
Skin corrosion	-	0.8775	87.75%
Ames mutagenesis	-	0.6337	63.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5428	54.28%
skin sensitisation	+	0.7342	73.42%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7785	77.85%
Acute Oral Toxicity (c)	III	0.7418	74.18%
Estrogen receptor binding	-	0.7052	70.52%
Androgen receptor binding	-	0.6302	63.02%
Thyroid receptor binding	-	0.6701	67.01%
Glucocorticoid receptor binding	-	0.6847	68.47%
Aromatase binding	-	0.7949	79.49%
PPAR gamma	-	0.7032	70.32%
Honey bee toxicity	-	0.8638	86.38%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7243	72.43%

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	95.28%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.81%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.36%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.28%	96.00%

Plants that contains it

• Leucanthemum maximum

Cross-Links

• PubChem: 91707666
• LOTUS: LTS0028611
• wikiData: Q105212378