[2-Hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate

Details

• Internal ID: 884ca32b-bd05-42e4-947d-cd5d3667a54d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: [2-hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O
• SMILES (Isomeric): CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O
• InChI: InChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(3,18)11-5-4-10(7-15)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3
• InChI Key: OHCHAAIKJDAFAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEBI:229035
• [2-hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8937	89.37%
Caco-2	+	0.6845	68.45%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8175	81.75%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9036	90.36%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5138	51.38%
P-glycoprotein inhibitior	-	0.9414	94.14%
P-glycoprotein substrate	-	0.8925	89.25%
CYP3A4 substrate	-	0.5689	56.89%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.8565	85.65%
CYP3A4 inhibition	-	0.8226	82.26%
CYP2C9 inhibition	-	0.7504	75.04%
CYP2C19 inhibition	-	0.8638	86.38%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.5527	55.27%
CYP2C8 inhibition	-	0.8045	80.45%
CYP inhibitory promiscuity	-	0.8755	87.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6228	62.28%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.6054	60.54%
Skin irritation	-	0.7963	79.63%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7550	75.50%
Micronuclear	-	0.8127	81.27%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	-	0.5664	56.64%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7909	79.09%
Acute Oral Toxicity (c)	III	0.7965	79.65%
Estrogen receptor binding	-	0.5494	54.94%
Androgen receptor binding	+	0.7206	72.06%
Thyroid receptor binding	-	0.5389	53.89%
Glucocorticoid receptor binding	-	0.5081	50.81%
Aromatase binding	+	0.5302	53.02%
PPAR gamma	-	0.6061	60.61%
Honey bee toxicity	-	0.8240	82.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8595	85.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.37%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.09%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.25%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.07%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.21%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	84.44%	97.88%
CHEMBL2535	P11166	Glucose transporter	83.16%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.93%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.50%	97.25%

Plants that contains it

• Leibnitzia anandria

Cross-Links

• PubChem: 5316783
• NPASS: NPC162677