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

Details

• Internal ID: f2c70049-6d73-4cb4-8d25-57f97275d790
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• InChI: InChI=1S/C36H26O18/c37-13-1-14(38)3-18(2-13)52-36-28(53-33-23(45)6-16(40)7-24(33)46)8-17(41)9-29(36)54-34-25(47)10-19(11-26(34)48)51-35-27(49)12-22(44)31(32(35)50)30-20(42)4-15(39)5-21(30)43/h1-12,37-50H
• InChI Key: DEBAGNLZHRIRMC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₆O₁₈
• Molecular Weight: 746.60 g/mol
• Exact Mass: 746.11191398 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 6.40
• H-Bond Acceptor: 18
• H-Bond Donor: 14
• Rotatable Bonds: 9

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	-	0.8469	84.69%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	-	0.5646	56.46%
OATP1B1 inhibitior	+	0.8769	87.69%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8948	89.48%
P-glycoprotein inhibitior	+	0.7275	72.75%
P-glycoprotein substrate	-	0.9316	93.16%
CYP3A4 substrate	-	0.5435	54.35%
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	+	0.6768	67.68%
CYP inhibitory promiscuity	+	0.8604	86.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.7254	72.54%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.8593	85.93%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8452	84.52%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5627	56.27%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5907	59.07%
Acute Oral Toxicity (c)	III	0.8507	85.07%
Estrogen receptor binding	+	0.7874	78.74%
Androgen receptor binding	+	0.5669	56.69%
Thyroid receptor binding	+	0.6188	61.88%
Glucocorticoid receptor binding	+	0.7039	70.39%
Aromatase binding	+	0.6652	66.52%
PPAR gamma	+	0.7272	72.72%
Honey bee toxicity	-	0.7648	76.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6951	69.51%
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	97.59%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.47%	99.15%
CHEMBL3194	P02766	Transthyretin	93.37%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.43%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.94%	96.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.66%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.71%	99.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.54%	92.68%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.14%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192675
• LOTUS: LTS0173417
• wikiData: Q104977022