1-[2,4-Dihydroxy-6-(10-phenyldecyl)phenyl)ethanone

Details

• Internal ID: 463fb17d-de17-4deb-9937-889f50b60868
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2,4-dihydroxy-6-(10-phenyldecyl)phenyl]ethanone
• SMILES (Canonical): CC(=O)C1=C(C=C(C=C1O)O)CCCCCCCCCCC2=CC=CC=C2
• SMILES (Isomeric): CC(=O)C1=C(C=C(C=C1O)O)CCCCCCCCCCC2=CC=CC=C2
• InChI: InChI=1S/C24H32O3/c1-19(25)24-21(17-22(26)18-23(24)27)16-12-7-5-3-2-4-6-9-13-20-14-10-8-11-15-20/h8,10-11,14-15,17-18,26-27H,2-7,9,12-13,16H2,1H3
• InChI Key: GBNNUJZVXOCNQU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₃
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 6.21
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

• 1-[2,4-dihydroxy-6-(10-phenyldecyl)phenyl)ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9765	97.65%
Caco-2	+	0.4879	48.79%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.9380	93.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6973	69.73%
P-glycoprotein inhibitior	+	0.6296	62.96%
P-glycoprotein substrate	-	0.7874	78.74%
CYP3A4 substrate	+	0.5138	51.38%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8096	80.96%
CYP3A4 inhibition	+	0.6033	60.33%
CYP2C9 inhibition	+	0.8291	82.91%
CYP2C19 inhibition	+	0.7588	75.88%
CYP2D6 inhibition	-	0.8015	80.15%
CYP1A2 inhibition	+	0.6467	64.67%
CYP2C8 inhibition	+	0.6328	63.28%
CYP inhibitory promiscuity	+	0.7453	74.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7545	75.45%
Carcinogenicity (trinary)	Non-required	0.7072	70.72%
Eye corrosion	-	0.9731	97.31%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5278	52.78%
Skin corrosion	-	0.7002	70.02%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8657	86.57%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6347	63.47%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5893	58.93%
Acute Oral Toxicity (c)	III	0.6808	68.08%
Estrogen receptor binding	+	0.8388	83.88%
Androgen receptor binding	+	0.7174	71.74%
Thyroid receptor binding	+	0.5847	58.47%
Glucocorticoid receptor binding	+	0.5916	59.16%
Aromatase binding	+	0.5886	58.86%
PPAR gamma	+	0.7611	76.11%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9906	99.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.70%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.55%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	90.65%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.05%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.23%	96.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.97%	96.95%
CHEMBL1914	P06276	Butyrylcholinesterase	84.44%	95.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.68%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.05%	98.75%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.31%	100.00%

Plants that contains it

• Knema glomerata

Cross-Links

• PubChem: 44575638
• LOTUS: LTS0232395
• wikiData: Q105005976