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

Details

• Internal ID: b861ee4d-a185-451d-9272-97da13131238
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [3-hydroxy-2-(11-phenylundecanoyl)phenyl] acetate
• InChI: InChI=1S/C25H32O4/c1-20(26)29-24-19-13-18-23(28)25(24)22(27)17-12-7-5-3-2-4-6-9-14-21-15-10-8-11-16-21/h8,10-11,13,15-16,18-19,28H,2-7,9,12,14,17H2,1H3
• InChI Key: BTXOOLBNFSRLHY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₄
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23005950 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.25
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9643	96.43%
Caco-2	-	0.6770	67.70%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9595	95.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8043	80.43%
P-glycoprotein inhibitior	+	0.7888	78.88%
P-glycoprotein substrate	-	0.5860	58.60%
CYP3A4 substrate	+	0.5621	56.21%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.6985	69.85%
CYP2C9 inhibition	+	0.6430	64.30%
CYP2C19 inhibition	+	0.6802	68.02%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	+	0.5153	51.53%
CYP2C8 inhibition	+	0.5719	57.19%
CYP inhibitory promiscuity	-	0.7651	76.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7588	75.88%
Carcinogenicity (trinary)	Non-required	0.7096	70.96%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.5954	59.54%
Skin irritation	-	0.7936	79.36%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7332	73.32%
Micronuclear	-	0.7367	73.67%
Hepatotoxicity	+	0.6199	61.99%
skin sensitisation	-	0.9645	96.45%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.6318	63.18%
Estrogen receptor binding	+	0.7870	78.70%
Androgen receptor binding	+	0.6120	61.20%
Thyroid receptor binding	-	0.4892	48.92%
Glucocorticoid receptor binding	+	0.6473	64.73%
Aromatase binding	-	0.5138	51.38%
PPAR gamma	+	0.5487	54.87%
Honey bee toxicity	-	0.8645	86.45%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9952	99.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.06%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.57%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	88.85%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	87.67%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.90%	95.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.54%	96.25%
CHEMBL2535	P11166	Glucose transporter	81.45%	98.75%

Plants that contains it

• Virola sebifera

Cross-Links

• PubChem: 162820197
• LOTUS: LTS0152630
• wikiData: Q103817011