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

Details

• Internal ID: 8670aa08-5b9e-45d1-99c6-48a26f69f773
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• SMILES (Canonical): C1=C(C=C(C=C1O)OC2=C(C=C(C=C2OC3=C(C=C(C(=C3O)C4=C(C=C(C=C4O)O)O)O)O)O)OC5=C(C=C(C(=C5O)C6=C(C=C(C=C6O)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C=C1O)OC2=C(C=C(C=C2OC3=C(C=C(C(=C3O)C4=C(C=C(C=C4O)O)O)O)O)O)OC5=C(C=C(C(=C5O)C6=C(C=C(C=C6O)O)O)O)O)O
• InChI: InChI=1S/C36H26O18/c37-12-1-13(38)3-17(2-12)52-36-26(53-34-24(48)10-22(46)30(32(34)50)28-18(42)4-14(39)5-19(28)43)8-16(41)9-27(36)54-35-25(49)11-23(47)31(33(35)51)29-20(44)6-15(40)7-21(29)45/h1-11,37-51H
• InChI Key: OZKZALLNOXHURP-UHFFFAOYSA-N
• Popularity: 0 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): 331.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 5.98
• H-Bond Acceptor: 18
• H-Bond Donor: 15
• Rotatable Bonds: 8

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	-	0.8429	84.29%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	+	0.5735	57.35%
OATP1B1 inhibitior	+	0.8672	86.72%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8854	88.54%
P-glycoprotein inhibitior	+	0.7314	73.14%
P-glycoprotein substrate	-	0.9395	93.95%
CYP3A4 substrate	-	0.5504	55.04%
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	+	0.6595	65.95%
CYP inhibitory promiscuity	+	0.8604	86.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.6690	66.90%
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	+	0.7863	78.63%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5627	56.27%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6190	61.90%
Acute Oral Toxicity (c)	III	0.8507	85.07%
Estrogen receptor binding	+	0.8034	80.34%
Androgen receptor binding	+	0.5763	57.63%
Thyroid receptor binding	+	0.6402	64.02%
Glucocorticoid receptor binding	+	0.6807	68.07%
Aromatase binding	+	0.5983	59.83%
PPAR gamma	+	0.7434	74.34%
Honey bee toxicity	-	0.7657	76.57%
Biodegradation	-	0.8250	82.50%
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	97.48%	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	86.08%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.71%	99.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.36%	92.68%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.46%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192730
• LOTUS: LTS0021964
• wikiData: Q105203910