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

Details

• Internal ID: 54a706d4-0aa4-4730-8d49-e613d18e43d0
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[4-[4-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]benzene-1,3,5-triol
• SMILES (Canonical): C1=C(C=C(C(=C1O)OC2=CC(=C(C(=C2)O)OC3=CC(=C(C(=C3)O)OC4=CC(=C(C(=C4)O)OC5=CC(=C(C(=C5)O)OC6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)OC2=CC(=C(C(=C2)O)OC3=CC(=C(C(=C3)O)OC4=CC(=C(C(=C4)O)OC5=CC(=C(C(=C5)O)OC6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C36H26O19/c37-13-1-21(40)32(22(41)2-13)52-15-5-25(44)34(26(45)6-15)54-17-9-29(48)36(30(49)10-17)55-18-11-27(46)35(28(47)12-18)53-16-7-23(42)33(24(43)8-16)51-14-3-19(38)31(50)20(39)4-14/h1-12,37-50H
• InChI Key: XQSMEXLVQJYSPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₆O₁₉
• Molecular Weight: 762.60 g/mol
• Exact Mass: 762.10682860 g/mol
• Topological Polar Surface Area (TPSA): 329.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 6.53
• H-Bond Acceptor: 19
• H-Bond Donor: 14
• Rotatable Bonds: 10

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	-	0.8684	86.84%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6716	67.16%
OATP2B1 inhibitior	+	0.5755	57.55%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8560	85.60%
P-glycoprotein inhibitior	+	0.7387	73.87%
P-glycoprotein substrate	-	0.9920	99.20%
CYP3A4 substrate	-	0.7033	70.33%
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	+	0.5859	58.59%
CYP inhibitory promiscuity	+	0.6451	64.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5355	53.55%
Eye corrosion	-	0.9711	97.11%
Eye irritation	-	0.8471	84.71%
Skin irritation	+	0.5226	52.26%
Skin corrosion	-	0.7569	75.69%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7477	74.77%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5252	52.52%
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	-	0.5728	57.28%
Acute Oral Toxicity (c)	III	0.8994	89.94%
Estrogen receptor binding	+	0.7743	77.43%
Androgen receptor binding	+	0.6325	63.25%
Thyroid receptor binding	+	0.6446	64.46%
Glucocorticoid receptor binding	+	0.6475	64.75%
Aromatase binding	+	0.6462	64.62%
PPAR gamma	+	0.7189	71.89%
Honey bee toxicity	-	0.8430	84.30%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6850	68.50%
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	98.23%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.82%	99.15%
CHEMBL3194	P02766	Transthyretin	93.67%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.18%	96.12%
CHEMBL4208	P20618	Proteasome component C5	88.11%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.41%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.30%	99.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.38%	92.68%
CHEMBL2424	Q04760	Glyoxalase I	80.10%	91.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162917998
• LOTUS: LTS0227491
• wikiData: Q105340011