Triphloroethol A

Details

• Internal ID: 703937f3-df9d-4fca-a177-5565b36a7dd1
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[2-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]benzene-1,3,5-triol
• InChI: InChI=1S/C18H14O9/c19-8-1-9(20)3-12(2-8)26-18-15(25)6-11(22)7-16(18)27-17-13(23)4-10(21)5-14(17)24/h1-7,19-25H
• InChI Key: OXFVHFABBAINFL-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₉
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.06378202 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

• TRIPHLORETHOL B
• 7E4LT54X4D
• 79005-83-7
• UNII-7E4LT54X4D
• CHEMBL1083394
• 2-(2-(3,5-Dihydroxyphenoxy)-3,5-dihydroxyphenoxy)-1,3,5-benzenetriol
• 1,3,5-Benzenetriol, 2-(2-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy)-
• 2-(2-(3,5-Bis(oxidanyl)phenoxy)-3,5-bis(oxidanyl)phenoxy)benzene-1,3,5-triol
• BDBM50319628
• 2-[2-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]benzene-1,3,5-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9450	94.50%
Caco-2	-	0.6602	66.02%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6841	68.41%
OATP2B1 inhibitior	-	0.5532	55.32%
OATP1B1 inhibitior	+	0.9345	93.45%
OATP1B3 inhibitior	+	0.8925	89.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7585	75.85%
P-glycoprotein inhibitior	-	0.6443	64.43%
P-glycoprotein substrate	-	0.9751	97.51%
CYP3A4 substrate	-	0.6369	63.69%
CYP2C9 substrate	-	0.7801	78.01%
CYP2D6 substrate	-	0.6608	66.08%
CYP3A4 inhibition	-	0.7446	74.46%
CYP2C9 inhibition	+	0.7257	72.57%
CYP2C19 inhibition	+	0.6181	61.81%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	+	0.8257	82.57%
CYP2C8 inhibition	+	0.4935	49.35%
CYP inhibitory promiscuity	+	0.7961	79.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9652	96.52%
Eye irritation	+	0.9751	97.51%
Skin irritation	+	0.5402	54.02%
Skin corrosion	-	0.8301	83.01%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5188	51.88%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	+	0.7509	75.09%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.7373	73.73%
Acute Oral Toxicity (c)	III	0.8894	88.94%
Estrogen receptor binding	+	0.7462	74.62%
Androgen receptor binding	-	0.5452	54.52%
Thyroid receptor binding	+	0.7625	76.25%
Glucocorticoid receptor binding	+	0.6749	67.49%
Aromatase binding	+	0.7894	78.94%
PPAR gamma	+	0.8353	83.53%
Honey bee toxicity	-	0.7535	75.35%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7151	71.51%
Fish aquatic toxicity	+	0.9592	95.92%

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	95.25%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.07%	99.15%
CHEMBL3194	P02766	Transthyretin	92.24%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.06%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.51%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.71%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.38%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21626545
• LOTUS: LTS0100527
• wikiData: Q104403372