2-[4-[2,5-Dihydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy]benzene-1,3,5-triol

Details

• Internal ID: a12d68d2-ccf9-45b9-a92b-59c07e624c8b
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[4-[2,5-dihydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy]benzene-1,3,5-triol
• InChI: InChI=1S/C24H18O13/c25-9-1-13(28)22(14(29)2-9)35-12-7-17(32)24(18(33)8-12)37-20-6-11(27)5-19(21(20)34)36-23-15(30)3-10(26)4-16(23)31/h1-8,25-34H
• InChI Key: NJJYCTFRCMIZGD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₈O₁₃
• Molecular Weight: 514.40 g/mol
• Exact Mass: 514.07474062 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9450	94.50%
Caco-2	-	0.8306	83.06%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6841	68.41%
OATP2B1 inhibitior	+	0.5755	57.55%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.8925	89.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8790	87.90%
P-glycoprotein inhibitior	+	0.6453	64.53%
P-glycoprotein substrate	-	0.9815	98.15%
CYP3A4 substrate	-	0.6441	64.41%
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	+	0.5936	59.36%
CYP inhibitory promiscuity	+	0.7961	79.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9652	96.52%
Eye irritation	+	0.5569	55.69%
Skin irritation	+	0.5402	54.02%
Skin corrosion	-	0.8301	83.01%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7561	75.61%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5676	56.76%
skin sensitisation	+	0.7509	75.09%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5112	51.12%
Acute Oral Toxicity (c)	III	0.8894	88.94%
Estrogen receptor binding	+	0.8026	80.26%
Androgen receptor binding	+	0.5662	56.62%
Thyroid receptor binding	+	0.7259	72.59%
Glucocorticoid receptor binding	+	0.7899	78.99%
Aromatase binding	+	0.7177	71.77%
PPAR gamma	+	0.8193	81.93%
Honey bee toxicity	-	0.8030	80.30%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6901	69.01%
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	96.57%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.22%	99.15%
CHEMBL3194	P02766	Transthyretin	93.07%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.95%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.15%	94.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.89%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	81.50%	91.49%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.13%	83.57%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.42%	95.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162918737
• LOTUS: LTS0178172
• wikiData: Q105180171