[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] acetate

Details

• Internal ID: 456dd59e-a3ed-4952-88bf-d9deb57cc1c9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] acetate
• SMILES (Canonical): CC=CC#CC#CC#CC=CC(CO)OC(=O)C
• SMILES (Isomeric): C/C=C/C#CC#CC#C/C=C/[C@H](CO)OC(=O)C
• InChI: InChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h3-4,11-12,15-16H,13H2,1-2H3/b4-3+,12-11+/t15-/m1/s1
• InChI Key: WKRNHBCXIBQLQB-OVECZWCDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9695	96.95%
Caco-2	-	0.8152	81.52%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8183	81.83%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8729	87.29%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8177	81.77%
P-glycoprotein inhibitior	-	0.9163	91.63%
P-glycoprotein substrate	-	0.8972	89.72%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8794	87.94%
CYP3A4 inhibition	-	0.7983	79.83%
CYP2C9 inhibition	-	0.9362	93.62%
CYP2C19 inhibition	-	0.9361	93.61%
CYP2D6 inhibition	-	0.9590	95.90%
CYP1A2 inhibition	-	0.8493	84.93%
CYP2C8 inhibition	-	0.8921	89.21%
CYP inhibitory promiscuity	-	0.8225	82.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6040	60.40%
Carcinogenicity (trinary)	Non-required	0.7500	75.00%
Eye corrosion	+	0.7083	70.83%
Eye irritation	-	0.9732	97.32%
Skin irritation	+	0.5383	53.83%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.5637	56.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6377	63.77%
Micronuclear	-	0.8741	87.41%
Hepatotoxicity	-	0.5789	57.89%
skin sensitisation	+	0.7246	72.46%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.7310	73.10%
Acute Oral Toxicity (c)	IV	0.4740	47.40%
Estrogen receptor binding	-	0.4872	48.72%
Androgen receptor binding	-	0.7188	71.88%
Thyroid receptor binding	+	0.5421	54.21%
Glucocorticoid receptor binding	-	0.5058	50.58%
Aromatase binding	+	0.6919	69.19%
PPAR gamma	+	0.6479	64.79%
Honey bee toxicity	-	0.6895	68.95%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7455	74.55%
Fish aquatic toxicity	-	0.7109	71.09%

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	94.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.05%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.85%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.11%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.56%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.10%	86.92%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.29%	97.21%

Plants that contains it

• Carthamus lanatus

Cross-Links

• PubChem: 162920921
• LOTUS: LTS0135692
• wikiData: Q105307652