[(E,2S)-2-hydroxytridec-3-en-5,7,9,11-tetraynyl] acetate

Details

• Internal ID: 5de86f94-91f3-4074-9122-64d5932081a0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(E,2S)-2-hydroxytridec-3-en-5,7,9,11-tetraynyl] acetate
• InChI: InChI=1S/C15H12O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-18-14(2)16/h11-12,15,17H,13H2,1-2H3/b12-11+/t15-/m0/s1
• InChI Key: TYKBQNRFYUTSDE-RUMSDORHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.50
• 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	+	0.9852	98.52%
Caco-2	-	0.8035	80.35%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8431	84.31%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9137	91.37%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8973	89.73%
P-glycoprotein inhibitior	-	0.9097	90.97%
P-glycoprotein substrate	-	0.9168	91.68%
CYP3A4 substrate	-	0.5183	51.83%
CYP2C9 substrate	-	0.8254	82.54%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.8940	89.40%
CYP2C9 inhibition	-	0.9535	95.35%
CYP2C19 inhibition	-	0.9466	94.66%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.8494	84.94%
CYP2C8 inhibition	-	0.9593	95.93%
CYP inhibitory promiscuity	-	0.9087	90.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6217	62.17%
Carcinogenicity (trinary)	Non-required	0.8166	81.66%
Eye corrosion	+	0.7839	78.39%
Eye irritation	-	0.9156	91.56%
Skin irritation	+	0.6816	68.16%
Skin corrosion	+	0.7516	75.16%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5951	59.51%
Micronuclear	-	0.8852	88.52%
Hepatotoxicity	-	0.7221	72.21%
skin sensitisation	+	0.7234	72.34%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7692	76.92%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.6142	61.42%
Acute Oral Toxicity (c)	III	0.4896	48.96%
Estrogen receptor binding	-	0.6921	69.21%
Androgen receptor binding	-	0.8021	80.21%
Thyroid receptor binding	-	0.5599	55.99%
Glucocorticoid receptor binding	-	0.5784	57.84%
Aromatase binding	+	0.5627	56.27%
PPAR gamma	-	0.5802	58.02%
Honey bee toxicity	-	0.7931	79.31%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.4932	49.32%

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	95.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.94%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.16%	85.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.27%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.61%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.37%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.18%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162938356
• LOTUS: LTS0105870
• wikiData: Q105267378