[(3E,5E,7E)-10-(4-acetyloxyphenyl)deca-3,5,7-trienyl] acetate

Details

• Internal ID: a84e3209-88f5-4d90-ab0e-c72642bb8910
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3E,5E,7E)-10-(4-acetyloxyphenyl)deca-3,5,7-trienyl] acetate
• SMILES (Canonical): CC(=O)OCCC=CC=CC=CCCC1=CC=C(C=C1)OC(=O)C
• SMILES (Isomeric): CC(=O)OCC/C=C/C=C/C=C/CCC1=CC=C(C=C1)OC(=O)C
• InChI: InChI=1S/C20H24O4/c1-17(21)23-16-10-8-6-4-3-5-7-9-11-19-12-14-20(15-13-19)24-18(2)22/h3-8,12-15H,9-11,16H2,1-2H3/b4-3+,7-5+,8-6+
• InChI Key: XKPOORKVEKDFGM-OKWWDJPNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.6533	65.33%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9148	91.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8973	89.73%
P-glycoprotein inhibitior	+	0.6101	61.01%
P-glycoprotein substrate	-	0.9024	90.24%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.7141	71.41%
CYP2C9 inhibition	-	0.7771	77.71%
CYP2C19 inhibition	-	0.5948	59.48%
CYP2D6 inhibition	-	0.8627	86.27%
CYP1A2 inhibition	+	0.5965	59.65%
CYP2C8 inhibition	-	0.6901	69.01%
CYP inhibitory promiscuity	-	0.6547	65.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7561	75.61%
Carcinogenicity (trinary)	Non-required	0.6943	69.43%
Eye corrosion	-	0.9610	96.10%
Eye irritation	-	0.8206	82.06%
Skin irritation	-	0.7987	79.87%
Skin corrosion	-	0.9858	98.58%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7532	75.32%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5340	53.40%
skin sensitisation	-	0.8158	81.58%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6139	61.39%
Acute Oral Toxicity (c)	III	0.5096	50.96%
Estrogen receptor binding	+	0.7924	79.24%
Androgen receptor binding	+	0.7645	76.45%
Thyroid receptor binding	+	0.5470	54.70%
Glucocorticoid receptor binding	+	0.7335	73.35%
Aromatase binding	+	0.6862	68.62%
PPAR gamma	+	0.7271	72.71%
Honey bee toxicity	-	0.7533	75.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9747	97.47%

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	96.55%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.18%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.93%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.17%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.89%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.34%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.65%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.30%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.62%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.58%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11450279
• LOTUS: LTS0119360
• wikiData: Q105329644