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

Details

• Internal ID: 0ffa98c9-0caf-4407-bb4b-c532d20fb8c2
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[4-[2-[4-[2-[4-[2-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• InChI: InChI=1S/C54H38O27/c55-19-1-20(56)3-25(2-19)75-51-32(64)6-22(58)9-42(51)79-48-35(67)12-26(13-36(48)68)76-52-33(65)7-23(59)10-43(52)80-49-37(69)14-27(15-38(49)70)77-53-34(66)8-24(60)11-44(53)81-50-39(71)16-28(17-40(50)72)78-54-41(73)18-31(63)46(47(54)74)45-29(61)4-21(57)5-30(45)62/h1-18,55-74H
• InChI Key: IVCIUTYQXVWPBK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₃₈O₂₇
• Molecular Weight: 1118.90 g/mol
• Exact Mass: 1118.16004593 g/mol
• Topological Polar Surface Area (TPSA): 469.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 10.01
• H-Bond Acceptor: 27
• H-Bond Donor: 20
• Rotatable Bonds: 15

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	-	0.8637	86.37%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	+	0.7168	71.68%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8769	87.69%
P-glycoprotein inhibitior	+	0.7493	74.93%
P-glycoprotein substrate	-	0.9340	93.40%
CYP3A4 substrate	-	0.5445	54.45%
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	+	0.6705	67.05%
CYP inhibitory promiscuity	+	0.8604	86.04%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.8863	88.63%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.8593	85.93%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7257	72.57%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5627	56.27%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6333	63.33%
Acute Oral Toxicity (c)	III	0.8507	85.07%
Estrogen receptor binding	+	0.7532	75.32%
Androgen receptor binding	+	0.5957	59.57%
Thyroid receptor binding	+	0.5948	59.48%
Glucocorticoid receptor binding	+	0.5967	59.67%
Aromatase binding	+	0.6385	63.85%
PPAR gamma	+	0.7203	72.03%
Honey bee toxicity	-	0.7612	76.12%
Biodegradation	-	0.9000	90.00%
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	97.59%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.32%	99.15%
CHEMBL3194	P02766	Transthyretin	93.37%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.43%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.50%	96.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.66%	94.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.99%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.71%	99.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.48%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162800484
• LOTUS: LTS0205341
• wikiData: Q105120971