[3-Acetyloxy-2-(11-phenylundecanoyl)phenyl] acetate

Details

• Internal ID: 9b5e0d94-369a-46c5-a022-fc3edc5159d4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [3-acetyloxy-2-(11-phenylundecanoyl)phenyl] acetate
• InChI: InChI=1S/C27H34O5/c1-21(28)31-25-19-14-20-26(32-22(2)29)27(25)24(30)18-13-8-6-4-3-5-7-10-15-23-16-11-9-12-17-23/h9,11-12,14,16-17,19-20H,3-8,10,13,15,18H2,1-2H3
• InChI Key: WPUWHXGORWKYIZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₅
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.24062418 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.47
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.6428	64.28%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9562	95.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7619	76.19%
P-glycoprotein inhibitior	+	0.8913	89.13%
P-glycoprotein substrate	-	0.6377	63.77%
CYP3A4 substrate	+	0.5202	52.02%
CYP2C9 substrate	-	0.5479	54.79%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.6607	66.07%
CYP2C9 inhibition	+	0.7479	74.79%
CYP2C19 inhibition	+	0.8466	84.66%
CYP2D6 inhibition	-	0.8860	88.60%
CYP1A2 inhibition	+	0.7659	76.59%
CYP2C8 inhibition	+	0.4590	45.90%
CYP inhibitory promiscuity	-	0.5127	51.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7677	76.77%
Carcinogenicity (trinary)	Non-required	0.7187	71.87%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.7553	75.53%
Skin irritation	-	0.9076	90.76%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7255	72.55%
Micronuclear	-	0.7367	73.67%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9598	95.98%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5700	57.00%
Acute Oral Toxicity (c)	III	0.7000	70.00%
Estrogen receptor binding	+	0.6718	67.18%
Androgen receptor binding	+	0.6344	63.44%
Thyroid receptor binding	-	0.5733	57.33%
Glucocorticoid receptor binding	+	0.6993	69.93%
Aromatase binding	-	0.5331	53.31%
PPAR gamma	+	0.5735	57.35%
Honey bee toxicity	-	0.8401	84.01%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.40%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.44%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.70%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.27%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.17%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	86.93%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.68%	91.11%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.49%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	84.46%	94.73%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.68%	95.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.98%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.49%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.33%	83.82%

Plants that contains it

• Virola sebifera

Cross-Links

• PubChem: 162820170
• LOTUS: LTS0138907
• wikiData: Q104200508