2-Ethoxy-4,5-dihydroxybenzoic acid

Details

• Internal ID: c81b253b-9a41-410c-a5ea-bc17c920fe77
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 2-ethoxy-4,5-dihydroxybenzoic acid
• SMILES (Canonical): CCOC1=CC(=C(C=C1C(=O)O)O)O
• SMILES (Isomeric): CCOC1=CC(=C(C=C1C(=O)O)O)O
• InChI: InChI=1S/C9H10O5/c1-2-14-8-4-7(11)6(10)3-5(8)9(12)13/h3-4,10-11H,2H2,1H3,(H,12,13)
• InChI Key: YPZCRKPXYSWLJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₅
• Molecular Weight: 198.17 g/mol
• Exact Mass: 198.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	-	0.7261	72.61%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9214	92.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9365	93.65%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.9807	98.07%
CYP3A4 substrate	-	0.7130	71.30%
CYP2C9 substrate	-	0.5992	59.92%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	-	0.9626	96.26%
CYP2C9 inhibition	-	0.8156	81.56%
CYP2C19 inhibition	-	0.8743	87.43%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.6629	66.29%
CYP2C8 inhibition	-	0.8428	84.28%
CYP inhibitory promiscuity	-	0.8552	85.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7463	74.63%
Carcinogenicity (trinary)	Non-required	0.6907	69.07%
Eye corrosion	-	0.9482	94.82%
Eye irritation	+	0.9863	98.63%
Skin irritation	+	0.5545	55.45%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7608	76.08%
Micronuclear	+	0.5488	54.88%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.6206	62.06%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5458	54.58%
Acute Oral Toxicity (c)	III	0.8611	86.11%
Estrogen receptor binding	+	0.7686	76.86%
Androgen receptor binding	-	0.7001	70.01%
Thyroid receptor binding	-	0.6892	68.92%
Glucocorticoid receptor binding	+	0.6576	65.76%
Aromatase binding	-	0.7214	72.14%
PPAR gamma	-	0.7295	72.95%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9582	95.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.82%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.42%	91.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	87.75%	95.71%
CHEMBL2581	P07339	Cathepsin D	87.70%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.27%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.92%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.24%	90.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.98%	82.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.19%	96.95%
CHEMBL2535	P11166	Glucose transporter	83.09%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.78%	94.73%
CHEMBL3194	P02766	Transthyretin	80.38%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.23%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.19%	94.00%

Plants that contains it

• Aralia armata
• Gonzalezia decurrens
• Heliotropium sarmentosum
• Panax japonicus

Cross-Links

• PubChem: 10821779
• LOTUS: LTS0197192
• wikiData: Q105210888