Tagetolone

Details

• Internal ID: 2bdd146b-1c11-45f5-92a8-348217dc5132
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
• InChI: InChI=1S/C16H24O4/c1-9-7-15(19)12(4)16(20-5)13(9)6-10(2)14(18)8-11(3)17/h7,10-11,17,19H,6,8H2,1-5H3
• InChI Key: OQJDVTONDORMQG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8279	82.79%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8747	87.47%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8259	82.59%
P-glycoprotein inhibitior	-	0.9171	91.71%
P-glycoprotein substrate	-	0.8475	84.75%
CYP3A4 substrate	-	0.5568	55.68%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	+	0.3628	36.28%
CYP3A4 inhibition	-	0.7196	71.96%
CYP2C9 inhibition	-	0.9140	91.40%
CYP2C19 inhibition	-	0.6655	66.55%
CYP2D6 inhibition	-	0.7650	76.50%
CYP1A2 inhibition	-	0.5362	53.62%
CYP2C8 inhibition	-	0.7556	75.56%
CYP inhibitory promiscuity	-	0.8765	87.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6935	69.35%
Carcinogenicity (trinary)	Non-required	0.7279	72.79%
Eye corrosion	-	0.9578	95.78%
Eye irritation	-	0.6561	65.61%
Skin irritation	-	0.7529	75.29%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5198	51.98%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5931	59.31%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5403	54.03%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7788	77.88%
Acute Oral Toxicity (c)	III	0.6546	65.46%
Estrogen receptor binding	+	0.5475	54.75%
Androgen receptor binding	-	0.5828	58.28%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4839	48.39%
Aromatase binding	-	0.6373	63.73%
PPAR gamma	+	0.6651	66.51%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9651	96.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.36%	99.15%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.07%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.84%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.62%	96.09%
CHEMBL4208	P20618	Proteasome component C5	89.61%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.66%	95.56%
CHEMBL2535	P11166	Glucose transporter	86.75%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.24%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.88%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.35%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.50%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.41%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	82.11%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	80.95%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.84%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10850359
• LOTUS: LTS0093765
• wikiData: Q77499422