2-[4-[4-(3,5-Dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

Details

• Internal ID: 96d37b27-5df0-490c-b9a1-9c9309ded3a8
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• InChI: InChI=1S/C30H22O15/c31-11-1-12(32)3-14(2-11)43-28-20(37)6-15(7-21(28)38)44-29-22(39)8-16(9-23(29)40)45-30-24(41)10-19(36)26(27(30)42)25-17(34)4-13(33)5-18(25)35/h1-10,31-42H
• InChI Key: RAUCBZWQFOUIER-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₁₅
• Molecular Weight: 622.50 g/mol
• Exact Mass: 622.09586999 g/mol
• Topological Polar Surface Area (TPSA): 270.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 5.20
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9579	95.79%
Caco-2	-	0.8446	84.46%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	-	0.5632	56.32%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8601	86.01%
P-glycoprotein inhibitior	+	0.7330	73.30%
P-glycoprotein substrate	-	0.9756	97.56%
CYP3A4 substrate	-	0.6001	60.01%
CYP2C9 substrate	-	0.7801	78.01%
CYP2D6 substrate	-	0.6608	66.08%
CYP3A4 inhibition	-	0.7266	72.66%
CYP2C9 inhibition	+	0.8290	82.90%
CYP2C19 inhibition	+	0.6803	68.03%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	+	0.7598	75.98%
CYP2C8 inhibition	+	0.5864	58.64%
CYP inhibitory promiscuity	+	0.8604	86.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.6678	66.78%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.8593	85.93%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7715	77.15%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5627	56.27%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5232	52.32%
Acute Oral Toxicity (c)	III	0.8507	85.07%
Estrogen receptor binding	+	0.8296	82.96%
Androgen receptor binding	+	0.5468	54.68%
Thyroid receptor binding	+	0.6511	65.11%
Glucocorticoid receptor binding	+	0.7393	73.93%
Aromatase binding	+	0.7155	71.55%
PPAR gamma	+	0.7439	74.39%
Honey bee toxicity	-	0.7632	76.32%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9691	96.91%

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	98.04%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.75%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.36%	96.12%
CHEMBL3194	P02766	Transthyretin	91.89%	90.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.40%	92.68%
CHEMBL4208	P20618	Proteasome component C5	89.17%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.64%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.30%	99.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.02%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192574
• LOTUS: LTS0072961
• wikiData: Q105232870