(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate

Details

• Internal ID: 9237d48b-a3f5-4a94-af9e-206a5f84d8aa
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CC[C@@H](C)C(=O)OC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C11H14O4/c1-3-7(2)11(14)15-10-5-8(12)4-9(13)6-10/h4-7,12-13H,3H2,1-2H3/t7-/m1/s1
• InChI Key: IDVZWPPENPYDCH-SSDOTTSWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9668	96.68%
Caco-2	+	0.7908	79.08%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8146	81.46%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8727	87.27%
P-glycoprotein inhibitior	-	0.9437	94.37%
P-glycoprotein substrate	-	0.9405	94.05%
CYP3A4 substrate	-	0.6725	67.25%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8232	82.32%
CYP3A4 inhibition	-	0.6460	64.60%
CYP2C9 inhibition	-	0.6481	64.81%
CYP2C19 inhibition	-	0.7186	71.86%
CYP2D6 inhibition	-	0.8935	89.35%
CYP1A2 inhibition	-	0.8220	82.20%
CYP2C8 inhibition	-	0.8977	89.77%
CYP inhibitory promiscuity	-	0.7468	74.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6653	66.53%
Carcinogenicity (trinary)	Non-required	0.7248	72.48%
Eye corrosion	-	0.9032	90.32%
Eye irritation	+	0.8996	89.96%
Skin irritation	-	0.6591	65.91%
Skin corrosion	-	0.8729	87.29%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5831	58.31%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	-	0.5178	51.78%
skin sensitisation	-	0.5717	57.17%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8626	86.26%
Estrogen receptor binding	+	0.7691	76.91%
Androgen receptor binding	-	0.5514	55.14%
Thyroid receptor binding	-	0.7366	73.66%
Glucocorticoid receptor binding	+	0.6297	62.97%
Aromatase binding	+	0.5754	57.54%
PPAR gamma	-	0.6699	66.99%
Honey bee toxicity	-	0.8447	84.47%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
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
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.22%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.88%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.40%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.38%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.07%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.56%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.09%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.05%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.23%	86.92%

Plants that contains it

• Helichrysum zeyheri

Cross-Links

• PubChem: 162869793
• LOTUS: LTS0252224
• wikiData: Q105111573