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

Details

• Internal ID: 64f67ab6-4a53-4f54-930d-781ab3fbe64e
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[4-[4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy]-2,6-dihydroxyphenyl]benzene-1,3,5-triol
• SMILES (Canonical): C1=C(C=C(C(=C1O)C2=C(C=C(C=C2O)OC3=C(C=C(C=C3O)OC4=C(C=C(C=C4O)OC5=C(C=C(C=C5O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)C2=C(C=C(C=C2O)OC3=C(C=C(C=C3O)OC4=C(C=C(C=C4O)OC5=C(C=C(C=C5O)O)O)O)O)O)O)O
• InChI: InChI=1S/C30H22O15/c31-11-1-16(33)26(17(34)2-11)27-18(35)5-13(6-19(27)36)43-29-22(39)9-15(10-23(29)40)45-30-24(41)7-14(8-25(30)42)44-28-20(37)3-12(32)4-21(28)38/h1-10,31-42H
• InChI Key: ALUDCSJQXLTDQM-UHFFFAOYSA-N
• Popularity: 1 reference 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	-	0.8289	82.89%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	-	0.5656	56.56%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8498	84.98%
P-glycoprotein inhibitior	+	0.7037	70.37%
P-glycoprotein substrate	-	0.9928	99.28%
CYP3A4 substrate	-	0.6934	69.34%
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	+	0.5395	53.95%
CYP inhibitory promiscuity	+	0.8604	86.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.6244	62.44%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.8593	85.93%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7872	78.72%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	+	0.5627	56.27%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6786	67.86%
Acute Oral Toxicity (c)	III	0.8507	85.07%
Estrogen receptor binding	+	0.8108	81.08%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6692	66.92%
Glucocorticoid receptor binding	+	0.7458	74.58%
Aromatase binding	+	0.7138	71.38%
PPAR gamma	+	0.7664	76.64%
Honey bee toxicity	-	0.7827	78.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6850	68.50%
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
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.23%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.14%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.54%	96.12%
CHEMBL4208	P20618	Proteasome component C5	91.02%	90.00%
CHEMBL3194	P02766	Transthyretin	90.88%	90.71%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.37%	91.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.06%	99.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.81%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.33%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46238950
• LOTUS: LTS0086131
• wikiData: Q104914363