Subereaphenol C

Details

• Internal ID: 15384ca2-7c40-4143-88ed-388777b01076
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: ethyl 2-(3,5-dibromo-2,4-dihydroxyphenyl)acetate
• InChI: InChI=1S/C10H10Br2O4/c1-2-16-7(13)4-5-3-6(11)10(15)8(12)9(5)14/h3,14-15H,2,4H2,1H3
• InChI Key: FCMUQIOKSBFZQC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀Br₂O₄
• Molecular Weight: 353.99 g/mol
• Exact Mass: 353.89253 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL448954
• ethyl 2-(3,5-dibromo-2,4-dihydroxyphenyl)acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9727	97.27%
Caco-2	+	0.7185	71.85%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8903	89.03%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8915	89.15%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7536	75.36%
P-glycoprotein inhibitior	-	0.9718	97.18%
P-glycoprotein substrate	-	0.9566	95.66%
CYP3A4 substrate	-	0.5527	55.27%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8182	81.82%
CYP3A4 inhibition	-	0.8278	82.78%
CYP2C9 inhibition	-	0.6437	64.37%
CYP2C19 inhibition	-	0.7061	70.61%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.5252	52.52%
CYP2C8 inhibition	-	0.6714	67.14%
CYP inhibitory promiscuity	-	0.5910	59.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7251	72.51%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9773	97.73%
Eye irritation	+	0.9064	90.64%
Skin irritation	-	0.7024	70.24%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7768	77.68%
Micronuclear	-	0.5633	56.33%
Hepatotoxicity	+	0.7401	74.01%
skin sensitisation	+	0.4808	48.08%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8163	81.63%
Acute Oral Toxicity (c)	III	0.7974	79.74%
Estrogen receptor binding	+	0.7112	71.12%
Androgen receptor binding	+	0.5229	52.29%
Thyroid receptor binding	-	0.7053	70.53%
Glucocorticoid receptor binding	+	0.7198	71.98%
Aromatase binding	-	0.5862	58.62%
PPAR gamma	+	0.5581	55.81%
Honey bee toxicity	-	0.9596	95.96%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9914	99.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.62%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.46%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.06%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	89.87%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.23%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.06%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.50%	98.95%
CHEMBL3959	P16083	Quinone reductase 2	83.50%	89.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.94%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.99%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.98%	90.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.24%	96.00%

Plants that contains it

• Sonchus micranthus

Cross-Links

• PubChem: 25016149
• LOTUS: LTS0002850
• wikiData: Q104993230