(2S)-2-ethoxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]acetic acid

Details

• Internal ID: 48d17ab3-0e4b-4eaa-8753-28210d65153b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: (2S)-2-ethoxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]acetic acid
• InChI: InChI=1S/C20H28O4/c1-6-24-19(20(22)23)17-11-15(9-7-13(2)3)18(21)16(12-17)10-8-14(4)5/h7-8,11-12,19,21H,6,9-10H2,1-5H3,(H,22,23)/t19-/m0/s1
• InChI Key: UEKDFFNJKYTREE-IBGZPJMESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7975	79.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9213	92.13%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8138	81.38%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6615	66.15%
P-glycoprotein inhibitior	-	0.7061	70.61%
P-glycoprotein substrate	-	0.9139	91.39%
CYP3A4 substrate	-	0.6027	60.27%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.8436	84.36%
CYP3A4 inhibition	-	0.7287	72.87%
CYP2C9 inhibition	+	0.7086	70.86%
CYP2C19 inhibition	+	0.6280	62.80%
CYP2D6 inhibition	-	0.6887	68.87%
CYP1A2 inhibition	+	0.7852	78.52%
CYP2C8 inhibition	-	0.8859	88.59%
CYP inhibitory promiscuity	+	0.6397	63.97%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.7530	75.30%
Carcinogenicity (trinary)	Non-required	0.7260	72.60%
Eye corrosion	-	0.9885	98.85%
Eye irritation	+	0.6511	65.11%
Skin irritation	-	0.7650	76.50%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4499	44.99%
Micronuclear	-	0.7752	77.52%
Hepatotoxicity	+	0.5579	55.79%
skin sensitisation	-	0.6155	61.55%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7689	76.89%
Acute Oral Toxicity (c)	III	0.6114	61.14%
Estrogen receptor binding	+	0.6364	63.64%
Androgen receptor binding	+	0.5647	56.47%
Thyroid receptor binding	+	0.6329	63.29%
Glucocorticoid receptor binding	+	0.6468	64.68%
Aromatase binding	-	0.5693	56.93%
PPAR gamma	+	0.7664	76.64%
Honey bee toxicity	-	0.9326	93.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8255	82.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.70%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.76%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.50%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.00%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.35%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.92%	97.21%

Plants that contains it

• Eurycorymbus cavaleriei

Cross-Links

• PubChem: 162869208
• LOTUS: LTS0184480
• wikiData: Q105270967