(2E,10E)-2,10,12-Tridecatriene-4,6,8-triyn-1-ol acetate

Details

• Internal ID: 7932230d-7bf2-4ae0-b884-51cc3835285b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,10E)-trideca-2,10,12-trien-4,6,8-triynyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC#CC#CC#CC=CC=C
• SMILES (Isomeric): CC(=O)OC/C=C/C#CC#CC#C/C=C/C=C
• InChI: InChI=1S/C15H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-5,12-13H,1,14H2,2H3/b5-4+,13-12+
• InChI Key: LAZFCCLGTKLHOX-XIIOSWEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₂
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	-	0.6096	60.96%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6210	62.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5228	52.28%
P-glycoprotein inhibitior	-	0.9168	91.68%
P-glycoprotein substrate	-	0.9570	95.70%
CYP3A4 substrate	+	0.5086	50.86%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.8943	89.43%
CYP2C9 inhibition	-	0.8967	89.67%
CYP2C19 inhibition	-	0.8807	88.07%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.6106	61.06%
CYP2C8 inhibition	-	0.9061	90.61%
CYP inhibitory promiscuity	-	0.8180	81.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5857	58.57%
Carcinogenicity (trinary)	Non-required	0.6318	63.18%
Eye corrosion	+	0.9840	98.40%
Eye irritation	-	0.7870	78.70%
Skin irritation	+	0.9312	93.12%
Skin corrosion	+	0.6473	64.73%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6058	60.58%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6053	60.53%
skin sensitisation	+	0.7079	70.79%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.8167	81.67%
Acute Oral Toxicity (c)	II	0.8097	80.97%
Estrogen receptor binding	-	0.6870	68.70%
Androgen receptor binding	-	0.7644	76.44%
Thyroid receptor binding	-	0.5099	50.99%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5697	56.97%
PPAR gamma	+	0.6484	64.84%
Honey bee toxicity	-	0.5624	56.24%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9447	94.47%

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	91.17%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.76%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.16%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	84.62%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.18%	99.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.95%	97.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.12%	97.21%

Plants that contains it

• Allium ampeloprasum
• Bidens andicola
• Carlina diae
• Dahlia sherffii
• Dahlia tubulata

Cross-Links

• PubChem: 14729087
• NPASS: NPC188795
• LOTUS: LTS0151329
• wikiData: Q105149105