(3-Acetyloxy-5-heptadeca-8,11,14-trienylphenyl) acetate

Details

• Internal ID: efe3723b-9b31-4ead-9c6c-1546b2fbcaf7
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (3-acetyloxy-5-heptadeca-8,11,14-trienylphenyl) acetate
• InChI: InChI=1S/C27H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-26(30-23(2)28)22-27(21-25)31-24(3)29/h5-6,8-9,11-12,20-22H,4,7,10,13-19H2,1-3H3
• InChI Key: VMEAWLAPCVPRBS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₄
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 7.28
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	-	0.6414	64.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8458	84.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7366	73.66%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9279	92.79%
P-glycoprotein inhibitior	+	0.8868	88.68%
P-glycoprotein substrate	-	0.7958	79.58%
CYP3A4 substrate	+	0.5286	52.86%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8427	84.27%
CYP3A4 inhibition	-	0.6290	62.90%
CYP2C9 inhibition	-	0.6817	68.17%
CYP2C19 inhibition	+	0.5212	52.12%
CYP2D6 inhibition	-	0.8955	89.55%
CYP1A2 inhibition	-	0.6917	69.17%
CYP2C8 inhibition	-	0.6432	64.32%
CYP inhibitory promiscuity	-	0.5728	57.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7321	73.21%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9191	91.91%
Eye irritation	-	0.8634	86.34%
Skin irritation	-	0.8606	86.06%
Skin corrosion	-	0.9794	97.94%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8693	86.93%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6592	65.92%
skin sensitisation	-	0.8314	83.14%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6386	63.86%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6981	69.81%
Acute Oral Toxicity (c)	III	0.8284	82.84%
Estrogen receptor binding	+	0.7357	73.57%
Androgen receptor binding	-	0.4915	49.15%
Thyroid receptor binding	-	0.5354	53.54%
Glucocorticoid receptor binding	+	0.7352	73.52%
Aromatase binding	-	0.5474	54.74%
PPAR gamma	+	0.6480	64.80%
Honey bee toxicity	-	0.8684	86.84%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6062	60.62%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.02%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	93.57%	90.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.89%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.08%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	86.47%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.64%	92.08%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.78%	94.80%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.95%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.09%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.87%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.22%	90.00%

Plants that contains it

• Stylogyne turbacensis

Cross-Links

• PubChem: 74071397
• LOTUS: LTS0143479
• wikiData: Q105288931