4-[(3-Hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one

Details

• Internal ID: 396c6708-374c-416e-9ede-62e9a9fb78f7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols
• IUPAC Name: 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
• InChI: InChI=1S/C15H20O3/c1-9-5-6-13(16)10(2)12(9)7-11-8-14(17)18-15(11,3)4/h5-6,11,16H,7-8H2,1-4H3
• InChI Key: NTSBAYOUJHKJPT-UHFFFAOYSA-N
• Popularity: 0 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.9096	90.96%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8698	86.98%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9022	90.22%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7782	77.82%
P-glycoprotein inhibitior	-	0.9426	94.26%
P-glycoprotein substrate	-	0.8786	87.86%
CYP3A4 substrate	-	0.5063	50.63%
CYP2C9 substrate	+	0.6084	60.84%
CYP2D6 substrate	-	0.8153	81.53%
CYP3A4 inhibition	-	0.6151	61.51%
CYP2C9 inhibition	-	0.5652	56.52%
CYP2C19 inhibition	-	0.6709	67.09%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	-	0.5795	57.95%
CYP2C8 inhibition	-	0.6615	66.15%
CYP inhibitory promiscuity	-	0.5521	55.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8311	83.11%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9602	96.02%
Eye irritation	-	0.5118	51.18%
Skin irritation	-	0.5289	52.89%
Skin corrosion	-	0.8025	80.25%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4462	44.62%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.4936	49.36%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5359	53.59%
Estrogen receptor binding	-	0.6132	61.32%
Androgen receptor binding	-	0.5335	53.35%
Thyroid receptor binding	-	0.5541	55.41%
Glucocorticoid receptor binding	+	0.5437	54.37%
Aromatase binding	-	0.6262	62.62%
PPAR gamma	+	0.5651	56.51%
Honey bee toxicity	-	0.9407	94.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9506	95.06%

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	98.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.39%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.21%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	82.28%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.80%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	80.38%	97.79%

Plants that contains it

• Lycianthes marlipoensis

Cross-Links

• PubChem: 162847491
• LOTUS: LTS0162341
• wikiData: Q105185626