2,4-Bis[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenyl]-6-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

Details

• Internal ID: de233eb9-11f7-4376-b4ab-21cf30213cc5
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2,4-bis[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenyl]-6-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• SMILES (Canonical): C1=C(C=C(C(=C1O)C2=C(C(=C(C(=C2O)C3=C(C=C(C=C3O)OC4=C(C=C(C=C4O)O)O)O)O)C5=C(C=C(C=C5O)OC6=C(C=C(C=C6O)O)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)C2=C(C(=C(C(=C2O)C3=C(C=C(C=C3O)OC4=C(C=C(C=C4O)O)O)O)O)C5=C(C=C(C=C5O)OC6=C(C=C(C=C6O)O)O)O)O)O)O
• InChI: InChI=1S/C36H26O18/c37-11-1-16(40)26(17(41)2-11)29-32(50)30(27-18(42)7-14(8-19(27)43)53-35-22(46)3-12(38)4-23(35)47)34(52)31(33(29)51)28-20(44)9-15(10-21(28)45)54-36-24(48)5-13(39)6-25(36)49/h1-10,37-52H
• InChI Key: GGVFGUOFJUUJSJ-UHFFFAOYSA-N
• Popularity: 1 reference 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): 342.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.56
• H-Bond Acceptor: 18
• H-Bond Donor: 16
• 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	-	0.8440	84.40%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	+	0.5731	57.31%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8757	87.57%
P-glycoprotein inhibitior	+	0.6916	69.16%
P-glycoprotein substrate	-	0.9854	98.54%
CYP3A4 substrate	-	0.6462	64.62%
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	+	0.5951	59.51%
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	-	0.5638	56.38%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.8593	85.93%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7692	76.92%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	+	0.5627	56.27%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5141	51.41%
Acute Oral Toxicity (c)	III	0.8507	85.07%
Estrogen receptor binding	+	0.8004	80.04%
Androgen receptor binding	-	0.4934	49.34%
Thyroid receptor binding	+	0.6449	64.49%
Glucocorticoid receptor binding	+	0.7332	73.32%
Aromatase binding	+	0.7032	70.32%
PPAR gamma	+	0.7396	73.96%
Honey bee toxicity	-	0.7914	79.14%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6950	69.50%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.85%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.92%	99.15%
CHEMBL3194	P02766	Transthyretin	92.16%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.31%	96.12%
CHEMBL4208	P20618	Proteasome component C5	90.46%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.58%	94.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.28%	91.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.12%	99.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.86%	92.68%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.92%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45103527
• LOTUS: LTS0234058
• wikiData: Q105008334