2-Ethoxy-4,5-dihydroxybenzaldehyde

Details

• Internal ID: aeb9851d-6fee-41b7-b4cd-3564ccc9f04c
• Taxonomy: Benzenoids > Phenols > 4-alkoxyphenols
• IUPAC Name: 2-ethoxy-4,5-dihydroxybenzaldehyde
• SMILES (Canonical): CCOC1=CC(=C(C=C1C=O)O)O
• SMILES (Isomeric): CCOC1=CC(=C(C=C1C=O)O)O
• InChI: InChI=1S/C9H10O4/c1-2-13-9-4-8(12)7(11)3-6(9)5-10/h3-5,11-12H,2H2,1H3
• InChI Key: QHCKBFFWIDZQGZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.31
• 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	+	0.9817	98.17%
Caco-2	-	0.5177	51.77%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9232	92.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7838	78.38%
OATP1B3 inhibitior	+	0.9763	97.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9176	91.76%
P-glycoprotein inhibitior	-	0.9736	97.36%
P-glycoprotein substrate	-	0.9641	96.41%
CYP3A4 substrate	-	0.6126	61.26%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7583	75.83%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.7786	77.86%
CYP2C19 inhibition	-	0.7849	78.49%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	+	0.6513	65.13%
CYP2C8 inhibition	-	0.9115	91.15%
CYP inhibitory promiscuity	-	0.7478	74.78%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7663	76.63%
Carcinogenicity (trinary)	Non-required	0.6380	63.80%
Eye corrosion	-	0.9058	90.58%
Eye irritation	+	0.9785	97.85%
Skin irritation	+	0.5477	54.77%
Skin corrosion	-	0.8900	89.00%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7308	73.08%
Micronuclear	+	0.5114	51.14%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.7222	72.22%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5714	57.14%
Acute Oral Toxicity (c)	III	0.8893	88.93%
Estrogen receptor binding	+	0.7842	78.42%
Androgen receptor binding	-	0.7260	72.60%
Thyroid receptor binding	-	0.5670	56.70%
Glucocorticoid receptor binding	+	0.5508	55.08%
Aromatase binding	-	0.6923	69.23%
PPAR gamma	-	0.6551	65.51%
Honey bee toxicity	-	0.8854	88.54%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.9253	92.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.74%	98.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.10%	99.17%
CHEMBL4208	P20618	Proteasome component C5	90.05%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.54%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	88.70%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.76%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.68%	98.95%
CHEMBL3194	P02766	Transthyretin	82.80%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.96%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.79%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.74%	96.95%

Plants that contains it

• Heliotropium sarmentosum

Cross-Links

• PubChem: 10821281
• LOTUS: LTS0019259
• wikiData: Q105220850