7-(3-Acetyloxyphenyl)hept-2-en-4,6-diynyl acetate

Details

• Internal ID: 3cb868fb-0a23-4784-b951-5c0a94f8e14b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 7-(3-acetyloxyphenyl)hept-2-en-4,6-diynyl acetate
• SMILES (Canonical): CC(=O)OCC=CC#CC#CC1=CC(=CC=C1)OC(=O)C
• SMILES (Isomeric): CC(=O)OCC=CC#CC#CC1=CC(=CC=C1)OC(=O)C
• InChI: InChI=1S/C17H14O4/c1-14(18)20-12-7-5-3-4-6-9-16-10-8-11-17(13-16)21-15(2)19/h5,7-8,10-11,13H,12H2,1-2H3
• InChI Key: IJLHDUSEJSTJCC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₄
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 4
• 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	+	0.9954	99.54%
Caco-2	-	0.6519	65.19%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8871	88.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5900	59.00%
P-glycoprotein inhibitior	-	0.7986	79.86%
P-glycoprotein substrate	-	0.8772	87.72%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	+	0.6055	60.55%
CYP2D6 substrate	-	0.8646	86.46%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.7727	77.27%
CYP2C19 inhibition	-	0.6369	63.69%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	+	0.6443	64.43%
CYP2C8 inhibition	-	0.5801	58.01%
CYP inhibitory promiscuity	-	0.5584	55.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5895	58.95%
Carcinogenicity (trinary)	Non-required	0.7169	71.69%
Eye corrosion	-	0.9215	92.15%
Eye irritation	-	0.7288	72.88%
Skin irritation	-	0.6240	62.40%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4172	41.72%
Micronuclear	-	0.7152	71.52%
Hepatotoxicity	+	0.6013	60.13%
skin sensitisation	-	0.5823	58.23%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.6859	68.59%
Acute Oral Toxicity (c)	III	0.6352	63.52%
Estrogen receptor binding	+	0.7947	79.47%
Androgen receptor binding	-	0.5885	58.85%
Thyroid receptor binding	+	0.5285	52.85%
Glucocorticoid receptor binding	+	0.7474	74.74%
Aromatase binding	+	0.7137	71.37%
PPAR gamma	+	0.5492	54.92%
Honey bee toxicity	-	0.7963	79.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5745	57.45%
Fish aquatic toxicity	+	0.9944	99.44%

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	96.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.15%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.29%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.42%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.30%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.89%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.48%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.99%	98.75%
CHEMBL240	Q12809	HERG	83.31%	89.76%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.88%	91.07%

Plants that contains it

• Carlina diae

Cross-Links

• PubChem: 162943949
• LOTUS: LTS0241259
• wikiData: Q105113983