Methyl 2-[3,5-dihydroxy-2-[2-(6-methyloxan-2-yl)acetyl]phenyl]acetate

Details

• Internal ID: d80a7014-8a33-45df-989e-a3c3acf25add
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: methyl 2-[3,5-dihydroxy-2-[2-(6-methyloxan-2-yl)acetyl]phenyl]acetate
• InChI: InChI=1S/C17H22O6/c1-10-4-3-5-13(23-10)9-15(20)17-11(7-16(21)22-2)6-12(18)8-14(17)19/h6,8,10,13,18-19H,3-5,7,9H2,1-2H3
• InChI Key: HLONHEIIGSDLQH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₆
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.14163842 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7022	70.22%
Caco-2	+	0.6974	69.74%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8638	86.38%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8286	82.86%
OATP1B3 inhibitior	+	0.8796	87.96%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6696	66.96%
P-glycoprotein inhibitior	-	0.8136	81.36%
P-glycoprotein substrate	-	0.7186	71.86%
CYP3A4 substrate	+	0.5603	56.03%
CYP2C9 substrate	+	0.6023	60.23%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	+	0.6114	61.14%
CYP2C9 inhibition	-	0.6994	69.94%
CYP2C19 inhibition	-	0.5809	58.09%
CYP2D6 inhibition	-	0.7971	79.71%
CYP1A2 inhibition	-	0.5600	56.00%
CYP2C8 inhibition	-	0.6357	63.57%
CYP inhibitory promiscuity	-	0.6985	69.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8911	89.11%
Carcinogenicity (trinary)	Non-required	0.8223	82.23%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.6661	66.61%
Skin irritation	-	0.7713	77.13%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4903	49.03%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5940	59.40%
skin sensitisation	-	0.9021	90.21%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4255	42.55%
Estrogen receptor binding	+	0.7305	73.05%
Androgen receptor binding	+	0.5726	57.26%
Thyroid receptor binding	-	0.5522	55.22%
Glucocorticoid receptor binding	+	0.8763	87.63%
Aromatase binding	+	0.6450	64.50%
PPAR gamma	+	0.8625	86.25%
Honey bee toxicity	-	0.9294	92.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9824	98.24%

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	97.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.40%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.36%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.84%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.64%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.40%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.70%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.47%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.05%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.71%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75582461
• LOTUS: LTS0205594
• wikiData: Q104167981