2-[4-(4-Bromo-3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]benzene-1,3,5-triol

Details

• Internal ID: 968d1077-6623-479f-9746-b239405a4cb8
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[4-(4-bromo-3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]benzene-1,3,5-triol
• InChI: InChI=1S/C18H13BrO9/c19-16-10(21)3-8(4-11(16)22)27-18-14(25)5-9(6-15(18)26)28-17-12(23)1-7(20)2-13(17)24/h1-6,20-26H
• InChI Key: WYYPBGBCYVHWJT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃BrO₉
• Molecular Weight: 453.20 g/mol
• Exact Mass: 451.97429 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9362	93.62%
Caco-2	-	0.7384	73.84%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6799	67.99%
OATP2B1 inhibitior	+	0.7128	71.28%
OATP1B1 inhibitior	+	0.9254	92.54%
OATP1B3 inhibitior	+	0.9023	90.23%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8958	89.58%
P-glycoprotein inhibitior	-	0.6347	63.47%
P-glycoprotein substrate	-	0.9894	98.94%
CYP3A4 substrate	-	0.6708	67.08%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.6883	68.83%
CYP3A4 inhibition	-	0.5763	57.63%
CYP2C9 inhibition	+	0.8478	84.78%
CYP2C19 inhibition	+	0.6706	67.06%
CYP2D6 inhibition	-	0.8791	87.91%
CYP1A2 inhibition	+	0.8530	85.30%
CYP2C8 inhibition	+	0.5942	59.42%
CYP inhibitory promiscuity	+	0.8684	86.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7091	70.91%
Carcinogenicity (trinary)	Non-required	0.4586	45.86%
Eye corrosion	-	0.9383	93.83%
Eye irritation	+	0.9013	90.13%
Skin irritation	-	0.5937	59.37%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4105	41.05%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	+	0.6593	65.93%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5246	52.46%
Acute Oral Toxicity (c)	III	0.5963	59.63%
Estrogen receptor binding	+	0.8642	86.42%
Androgen receptor binding	-	0.5479	54.79%
Thyroid receptor binding	+	0.7595	75.95%
Glucocorticoid receptor binding	+	0.7748	77.48%
Aromatase binding	+	0.7459	74.59%
PPAR gamma	+	0.8774	87.74%
Honey bee toxicity	-	0.6892	68.92%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7050	70.50%
Fish aquatic toxicity	+	0.9892	98.92%

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	96.61%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.46%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.81%	96.12%
CHEMBL4208	P20618	Proteasome component C5	89.52%	90.00%
CHEMBL3194	P02766	Transthyretin	87.80%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.09%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.19%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.90%	95.56%
CHEMBL240	Q12809	HERG	81.72%	89.76%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.46%	95.52%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.40%	91.79%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.21%	92.68%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162902675
• LOTUS: LTS0187791
• wikiData: Q105322822