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

Details

• Internal ID: 46282657-66e3-4ffe-82f6-25d9098c3621
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 5-[4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy]-4-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy]benzene-1,2,3-triol
• InChI: InChI=1S/C42H30O23/c43-14-1-23(47)37(24(48)2-14)61-16-5-27(51)39(28(52)6-16)63-18-9-31(55)41(32(56)10-18)65-33-13-22(46)35(58)36(59)42(33)64-19-11-29(53)40(30(54)12-19)62-17-7-25(49)38(26(50)8-17)60-15-3-20(44)34(57)21(45)4-15/h1-13,43-59H
• InChI Key: UOIILTRLCWFFOR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₀O₂₃
• Molecular Weight: 902.70 g/mol
• Exact Mass: 902.11778720 g/mol
• Topological Polar Surface Area (TPSA): 399.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 7.44
• H-Bond Acceptor: 23
• H-Bond Donor: 17
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9068	90.68%
Caco-2	-	0.8690	86.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6716	67.16%
OATP2B1 inhibitior	+	0.7150	71.50%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7902	79.02%
P-glycoprotein inhibitior	+	0.7472	74.72%
P-glycoprotein substrate	-	0.9668	96.68%
CYP3A4 substrate	-	0.6099	60.99%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.6975	69.75%
CYP3A4 inhibition	-	0.7655	76.55%
CYP2C9 inhibition	-	0.6110	61.10%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	+	0.8292	82.92%
CYP2C8 inhibition	+	0.6888	68.88%
CYP inhibitory promiscuity	+	0.6451	64.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5355	53.55%
Eye corrosion	-	0.9711	97.11%
Eye irritation	-	0.8736	87.36%
Skin irritation	+	0.5226	52.26%
Skin corrosion	-	0.7569	75.69%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7561	75.61%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5502	55.02%
skin sensitisation	+	0.7945	79.45%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4687	46.87%
Acute Oral Toxicity (c)	III	0.8994	89.94%
Estrogen receptor binding	+	0.7739	77.39%
Androgen receptor binding	+	0.7142	71.42%
Thyroid receptor binding	+	0.6113	61.13%
Glucocorticoid receptor binding	+	0.6293	62.93%
Aromatase binding	+	0.6557	65.57%
PPAR gamma	+	0.7218	72.18%
Honey bee toxicity	-	0.8316	83.16%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6951	69.51%
Fish aquatic toxicity	+	0.9658	96.58%

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	98.08%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.94%	99.15%
CHEMBL3194	P02766	Transthyretin	95.06%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.74%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.12%	94.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.26%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.73%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.60%	95.78%
CHEMBL2424	Q04760	Glyoxalase I	81.10%	91.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163026432
• LOTUS: LTS0218389
• wikiData: Q105276381