(3,5-Dihydroxyphenyl) 2-methylpropanoate

Details

• Internal ID: 37adb7a8-f8f7-4bc4-a63f-85c03c476781
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (3,5-dihydroxyphenyl) 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CC(C)C(=O)OC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C10H12O4/c1-6(2)10(13)14-9-4-7(11)3-8(12)5-9/h3-6,11-12H,1-2H3
• InChI Key: MXTVGTRIMXFLSV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9630	96.30%
Caco-2	+	0.7319	73.19%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8905	89.05%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9519	95.19%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9119	91.19%
P-glycoprotein inhibitior	-	0.9449	94.49%
P-glycoprotein substrate	-	0.9784	97.84%
CYP3A4 substrate	-	0.6809	68.09%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.6487	64.87%
CYP2C9 inhibition	-	0.5350	53.50%
CYP2C19 inhibition	-	0.8490	84.90%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.8769	87.69%
CYP2C8 inhibition	-	0.9522	95.22%
CYP inhibitory promiscuity	-	0.8335	83.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6664	66.64%
Carcinogenicity (trinary)	Non-required	0.7807	78.07%
Eye corrosion	-	0.8286	82.86%
Eye irritation	+	0.9725	97.25%
Skin irritation	-	0.5618	56.18%
Skin corrosion	-	0.9141	91.41%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7102	71.02%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.7934	79.34%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6911	69.11%
Acute Oral Toxicity (c)	III	0.8260	82.60%
Estrogen receptor binding	+	0.6257	62.57%
Androgen receptor binding	-	0.5396	53.96%
Thyroid receptor binding	-	0.7011	70.11%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6702	67.02%
PPAR gamma	-	0.6409	64.09%
Honey bee toxicity	-	0.7190	71.90%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.9305	93.05%

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	95.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.98%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.02%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.31%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.86%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.36%	90.71%
CHEMBL4208	P20618	Proteasome component C5	83.40%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.39%	98.75%

Plants that contains it

• Helichrysum zeyheri

Cross-Links

• PubChem: 89961411
• LOTUS: LTS0234821
• wikiData: Q105174615