Lyratol D

Details

• Internal ID: 2471c2d9-0445-4183-9600-6dec5c8e4a7a
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: (4R)-4-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
• InChI: InChI=1S/C15H20O3/c1-9-5-12(16)6-10(2)13(9)7-11-8-14(17)18-15(11,3)4/h5-6,11,16H,7-8H2,1-4H3/t11-/m1/s1
• InChI Key: JEUPLAJVBQWXMD-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (4R)-4-(4-hydroxy-2,6-dimethylbenzyl)-5,5-dimethyldihydrofuran-2(3H)-one
• CHEBI:66608
• Q27135225

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.9182	91.82%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8710	87.10%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8574	85.74%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7692	76.92%
P-glycoprotein inhibitior	-	0.8888	88.88%
P-glycoprotein substrate	-	0.8900	89.00%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6084	60.84%
CYP2D6 substrate	-	0.8153	81.53%
CYP3A4 inhibition	-	0.6946	69.46%
CYP2C9 inhibition	-	0.6758	67.58%
CYP2C19 inhibition	-	0.7413	74.13%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.5934	59.34%
CYP2C8 inhibition	-	0.6283	62.83%
CYP inhibitory promiscuity	-	0.7161	71.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8311	83.11%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9522	95.22%
Eye irritation	+	0.7886	78.86%
Skin irritation	-	0.5220	52.20%
Skin corrosion	-	0.8472	84.72%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6621	66.21%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5907	59.07%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6061	60.61%
Acute Oral Toxicity (c)	III	0.6084	60.84%
Estrogen receptor binding	-	0.4828	48.28%
Androgen receptor binding	-	0.5079	50.79%
Thyroid receptor binding	-	0.6237	62.37%
Glucocorticoid receptor binding	+	0.5620	56.20%
Aromatase binding	+	0.6969	69.69%
PPAR gamma	+	0.6408	64.08%
Honey bee toxicity	-	0.8865	88.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9462	94.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.44%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.26%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.91%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL233	P35372	Mu opioid receptor	87.32%	97.93%
CHEMBL3401	O75469	Pregnane X receptor	87.14%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.30%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.09%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.60%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.15%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.01%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.45%	97.09%
CHEMBL236	P41143	Delta opioid receptor	80.18%	99.35%

Plants that contains it

• Solanum lyratum

Cross-Links

• PubChem: 42604343
• LOTUS: LTS0148176
• wikiData: Q27135225