4-(3,5-Dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,3,7,9-tetrahydroxydibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol

Details

• Internal ID: 00824455-0dbb-4c08-8ef3-3f30f7b5a282
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,3,7,9-tetrahydroxydibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol
• InChI: InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-20(44)8-22(46)31-35(29)51-24-10-18(42)27(48)26(33(24)52-31)25-17(41)7-19(43)28-34(25)53-32-23(47)9-21(45)30(36(32)54-28)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H
• InChI Key: PXZMKWQYVOKFAL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₂O₁₈
• Molecular Weight: 742.50 g/mol
• Exact Mass: 742.08061385 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 7.20
• H-Bond Acceptor: 18
• H-Bond Donor: 12
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8240	82.40%
Caco-2	-	0.8714	87.14%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5598	55.98%
OATP2B1 inhibitior	+	0.5754	57.54%
OATP1B1 inhibitior	+	0.8166	81.66%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9350	93.50%
P-glycoprotein inhibitior	+	0.7685	76.85%
P-glycoprotein substrate	-	0.9129	91.29%
CYP3A4 substrate	+	0.5068	50.68%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	+	0.3512	35.12%
CYP3A4 inhibition	-	0.5328	53.28%
CYP2C9 inhibition	-	0.5323	53.23%
CYP2C19 inhibition	-	0.5662	56.62%
CYP2D6 inhibition	-	0.8757	87.57%
CYP1A2 inhibition	+	0.7105	71.05%
CYP2C8 inhibition	+	0.7476	74.76%
CYP inhibitory promiscuity	+	0.7029	70.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6194	61.94%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.7676	76.76%
Skin irritation	-	0.5593	55.93%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8038	80.38%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8035	80.35%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5654	56.54%
Acute Oral Toxicity (c)	II	0.4630	46.30%
Estrogen receptor binding	+	0.7653	76.53%
Androgen receptor binding	+	0.6589	65.89%
Thyroid receptor binding	+	0.6120	61.20%
Glucocorticoid receptor binding	+	0.6796	67.96%
Aromatase binding	+	0.5565	55.65%
PPAR gamma	+	0.7172	71.72%
Honey bee toxicity	-	0.7543	75.43%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8707	87.07%

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	98.88%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.36%	99.15%
CHEMBL3194	P02766	Transthyretin	92.14%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.19%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.73%	94.45%
CHEMBL4208	P20618	Proteasome component C5	87.67%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.88%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.75%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	84.01%	93.18%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.79%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.78%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.17%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.58%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102477955
• LOTUS: LTS0032365
• wikiData: Q105216485