4-Carbethoxydiorcinal

Details

• Internal ID: a37bef99-5ef7-4d0f-907a-d4d13ada86d6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: ethyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate
• InChI: InChI=1S/C17H18O5/c1-4-21-17(20)16-11(3)7-14(9-15(16)19)22-13-6-10(2)5-12(18)8-13/h5-9,18-19H,4H2,1-3H3
• InChI Key: FDRRGHPJYCPGME-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 74605-28-0
• ethyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate
• 4-Carbethoxy-5,5'-dihydroxy-3,3'-dimethyldiphenyl ether
• DTXSID70225586
• Benzoic acid, 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methyl-, ethyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.8701	87.01%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9419	94.19%
OATP2B1 inhibitior	-	0.7145	71.45%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.8744	87.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4557	45.57%
P-glycoprotein inhibitior	-	0.6825	68.25%
P-glycoprotein substrate	-	0.9662	96.62%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	-	0.8745	87.45%
CYP2C9 inhibition	+	0.5316	53.16%
CYP2C19 inhibition	+	0.6952	69.52%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	+	0.7460	74.60%
CYP2C8 inhibition	-	0.5784	57.84%
CYP inhibitory promiscuity	+	0.6413	64.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7072	70.72%
Carcinogenicity (trinary)	Non-required	0.7197	71.97%
Eye corrosion	-	0.9938	99.38%
Eye irritation	+	0.7775	77.75%
Skin irritation	-	0.8554	85.54%
Skin corrosion	-	0.9894	98.94%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5074	50.74%
Hepatotoxicity	+	0.5358	53.58%
skin sensitisation	-	0.8703	87.03%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6523	65.23%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4619	46.19%
Acute Oral Toxicity (c)	III	0.7939	79.39%
Estrogen receptor binding	+	0.9173	91.73%
Androgen receptor binding	+	0.6183	61.83%
Thyroid receptor binding	+	0.5407	54.07%
Glucocorticoid receptor binding	+	0.7258	72.58%
Aromatase binding	+	0.8296	82.96%
PPAR gamma	+	0.6983	69.83%
Honey bee toxicity	-	0.8058	80.58%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9942	99.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.84%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	91.42%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.88%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.63%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.40%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.01%	94.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.97%	92.68%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.05%	91.11%
CHEMBL4208	P20618	Proteasome component C5	86.03%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.42%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.97%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.77%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5259896
• LOTUS: LTS0130431
• wikiData: Q83104609