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

Details

• Internal ID: d39ef1a5-ca0c-4fe4-bc4d-b83551c57b0e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > M-terphenyls
• IUPAC Name: 2-[3-(3,5-dihydroxyphenoxy)-2,4,6-trihydroxyphenyl]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• InChI: InChI=1S/C24H18O12/c25-8-1-9(26)3-11(2-8)36-24-17(33)7-16(32)21(23(24)35)20-15(31)6-14(30)19(22(20)34)18-12(28)4-10(27)5-13(18)29/h1-7,25-35H
• InChI Key: SFLSGWDBQZZBFV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₈O₁₂
• Molecular Weight: 498.40 g/mol
• Exact Mass: 498.07982601 g/mol
• Topological Polar Surface Area (TPSA): 232.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 4

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	-	0.8838	88.38%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	+	0.7123	71.23%
OATP1B1 inhibitior	+	0.8793	87.93%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7635	76.35%
P-glycoprotein inhibitior	-	0.4815	48.15%
P-glycoprotein substrate	-	0.9768	97.68%
CYP3A4 substrate	-	0.5990	59.90%
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	+	0.5795	57.95%
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	+	0.8108	81.08%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.8593	85.93%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7370	73.70%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6000	60.00%
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	+	0.5482	54.82%
Acute Oral Toxicity (c)	III	0.8507	85.07%
Estrogen receptor binding	+	0.8770	87.70%
Androgen receptor binding	+	0.6038	60.38%
Thyroid receptor binding	+	0.6728	67.28%
Glucocorticoid receptor binding	+	0.6515	65.15%
Aromatase binding	+	0.6350	63.50%
PPAR gamma	+	0.8269	82.69%
Honey bee toxicity	-	0.7586	75.86%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
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	97.94%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.75%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.31%	96.12%
CHEMBL3194	P02766	Transthyretin	91.89%	90.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.33%	92.68%
CHEMBL4208	P20618	Proteasome component C5	89.17%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.30%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.99%	94.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.30%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192731
• LOTUS: LTS0139077
• wikiData: Q105251843