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

Details

• Internal ID: 05a1c6b5-f2cf-4545-b983-2031535689ce
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[2-[4-[2-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]benzene-1,3,5-triol
• SMILES (Canonical): C1=C(C=C(C=C1O)OC2=C(C=C(C=C2OC3=C(C=C(C=C3O)OC4=C(C=C(C=C4OC5=C(C=C(C=C5O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C=C1O)OC2=C(C=C(C=C2OC3=C(C=C(C=C3O)OC4=C(C=C(C=C4OC5=C(C=C(C=C5O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C30H22O15/c31-12-1-13(32)3-17(2-12)42-29-21(38)6-15(34)8-25(29)45-28-23(40)10-18(11-24(28)41)43-30-22(39)7-16(35)9-26(30)44-27-19(36)4-14(33)5-20(27)37/h1-11,31-41H
• InChI Key: HDQRHNCYJDWSSL-UHFFFAOYSA-N
• Popularity: 0 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): 259.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.62
• H-Bond Acceptor: 15
• H-Bond Donor: 11
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9450	94.50%
Caco-2	-	0.8343	83.43%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6841	68.41%
OATP2B1 inhibitior	+	0.5737	57.37%
OATP1B1 inhibitior	+	0.9345	93.45%
OATP1B3 inhibitior	+	0.8925	89.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8958	89.58%
P-glycoprotein inhibitior	+	0.7231	72.31%
P-glycoprotein substrate	-	0.9751	97.51%
CYP3A4 substrate	-	0.6369	63.69%
CYP2C9 substrate	-	0.7801	78.01%
CYP2D6 substrate	-	0.6608	66.08%
CYP3A4 inhibition	-	0.7446	74.46%
CYP2C9 inhibition	+	0.7257	72.57%
CYP2C19 inhibition	+	0.6181	61.81%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	+	0.8257	82.57%
CYP2C8 inhibition	+	0.4935	49.35%
CYP inhibitory promiscuity	+	0.7961	79.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9652	96.52%
Eye irritation	-	0.6440	64.40%
Skin irritation	+	0.5402	54.02%
Skin corrosion	-	0.8301	83.01%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7699	76.99%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	+	0.7509	75.09%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.7373	73.73%
Acute Oral Toxicity (c)	III	0.8894	88.94%
Estrogen receptor binding	+	0.7677	76.77%
Androgen receptor binding	-	0.4851	48.51%
Thyroid receptor binding	+	0.6351	63.51%
Glucocorticoid receptor binding	+	0.7077	70.77%
Aromatase binding	+	0.6626	66.26%
PPAR gamma	+	0.7334	73.34%
Honey bee toxicity	-	0.7535	75.35%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7151	71.51%
Fish aquatic toxicity	+	0.9592	95.92%

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	95.25%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.07%	99.15%
CHEMBL3194	P02766	Transthyretin	92.24%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.06%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.51%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.71%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.38%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162800804
• LOTUS: LTS0025596
• wikiData: Q105026487