[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate

Details

• Internal ID: 7d66fd00-47ca-4bfa-beb0-6b9c3c910edc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
• SMILES (Canonical): CC=CC#CC#CC=CC=CC(CCO)OC(=O)C
• SMILES (Isomeric): C/C=C/C#CC#C/C=C/C=C/[C@H](CCO)OC(=O)C
• InChI: InChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h3-4,9-12,16-17H,13-14H2,1-2H3/b4-3+,10-9+,12-11+/t16-/m1/s1
• InChI Key: XUKMJXPJQROFGG-SHGIFEKBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	-	0.6063	60.63%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7851	78.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8627	86.27%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7023	70.23%
P-glycoprotein inhibitior	-	0.9303	93.03%
P-glycoprotein substrate	-	0.7691	76.91%
CYP3A4 substrate	+	0.5316	53.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.7439	74.39%
CYP2C9 inhibition	-	0.9496	94.96%
CYP2C19 inhibition	-	0.9016	90.16%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.8013	80.13%
CYP2C8 inhibition	-	0.8802	88.02%
CYP inhibitory promiscuity	-	0.8482	84.82%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.7266	72.66%
Eye corrosion	+	0.6606	66.06%
Eye irritation	-	0.9602	96.02%
Skin irritation	+	0.5576	55.76%
Skin corrosion	-	0.5518	55.18%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3842	38.42%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5734	57.34%
skin sensitisation	-	0.5686	56.86%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.7592	75.92%
Acute Oral Toxicity (c)	III	0.4890	48.90%
Estrogen receptor binding	+	0.7541	75.41%
Androgen receptor binding	-	0.6965	69.65%
Thyroid receptor binding	+	0.5941	59.41%
Glucocorticoid receptor binding	+	0.6618	66.18%
Aromatase binding	+	0.6685	66.85%
PPAR gamma	+	0.6041	60.41%
Honey bee toxicity	-	0.6844	68.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	-	0.8279	82.79%

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%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.08%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.82%	97.21%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.53%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.03%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.54%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.42%	98.75%

Plants that contains it

• Centaurea diluta

Cross-Links

• PubChem: 162966552
• LOTUS: LTS0058492
• wikiData: Q105342376