1-(2,6-Dihydroxy-4-methoxyphenyl)-11-phenylundecan-1-one

Details

• Internal ID: 95dfd7dd-72a4-4794-b702-8736946e0611
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,6-dihydroxy-4-methoxyphenyl)-11-phenylundecan-1-one
• InChI: InChI=1S/C24H32O4/c1-28-20-17-22(26)24(23(27)18-20)21(25)16-12-7-5-3-2-4-6-9-13-19-14-10-8-11-15-19/h8,10-11,14-15,17-18,26-27H,2-7,9,12-13,16H2,1H3
• InChI Key: VJUSIWOHMYIIHO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₄
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.04
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9435	94.35%
Caco-2	+	0.4943	49.43%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9381	93.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8674	86.74%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7680	76.80%
P-glycoprotein inhibitior	+	0.7473	74.73%
P-glycoprotein substrate	-	0.7861	78.61%
CYP3A4 substrate	-	0.5075	50.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7565	75.65%
CYP3A4 inhibition	+	0.7415	74.15%
CYP2C9 inhibition	+	0.7567	75.67%
CYP2C19 inhibition	+	0.9121	91.21%
CYP2D6 inhibition	-	0.6969	69.69%
CYP1A2 inhibition	+	0.8930	89.30%
CYP2C8 inhibition	+	0.6970	69.70%
CYP inhibitory promiscuity	+	0.6961	69.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8045	80.45%
Carcinogenicity (trinary)	Non-required	0.7526	75.26%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.4906	49.06%
Skin irritation	-	0.7368	73.68%
Skin corrosion	-	0.9120	91.20%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7249	72.49%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8974	89.74%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6725	67.25%
Acute Oral Toxicity (c)	III	0.6323	63.23%
Estrogen receptor binding	+	0.7443	74.43%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	+	0.6065	60.65%
Glucocorticoid receptor binding	+	0.5955	59.55%
Aromatase binding	+	0.6015	60.15%
PPAR gamma	+	0.6563	65.63%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9664	96.64%

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	98.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.01%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.97%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.08%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.91%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.78%	92.67%
CHEMBL4208	P20618	Proteasome component C5	87.43%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.84%	95.50%
CHEMBL2535	P11166	Glucose transporter	85.44%	98.75%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.32%	92.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.48%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	83.46%	94.73%

Plants that contains it

• Virola elongata

Cross-Links

• PubChem: 86125334
• LOTUS: LTS0145357
• wikiData: Q105287522