2-[2-(3,5-Dihydroxyphenoxy)-3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)-3-(2,4,6-trihydroxyphenyl)phenoxy]-5-hydroxyphenoxy]-4,6-bis(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

Details

• Internal ID: ec026f51-100c-47e2-9559-e0b04ab77a79
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > M-terphenyls
• IUPAC Name: 2-[2-(3,5-dihydroxyphenoxy)-3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)-3-(2,4,6-trihydroxyphenyl)phenoxy]-5-hydroxyphenoxy]-4,6-bis(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• InChI: InChI=1S/C48H34O24/c49-15-1-16(50)3-22(2-15)69-47-33(71-46-31(64)14-32(70-45-29(62)10-20(54)11-30(45)63)38(42(46)66)35-23(56)4-17(51)5-24(35)57)12-21(55)13-34(47)72-48-43(67)39(36-25(58)6-18(52)7-26(36)59)41(65)40(44(48)68)37-27(60)8-19(53)9-28(37)61/h1-14,49-68H
• InChI Key: BDCLOXLCVCLMCX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₄O₂₄
• Molecular Weight: 994.80 g/mol
• Exact Mass: 994.14400195 g/mol
• Topological Polar Surface Area (TPSA): 442.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 7.97
• H-Bond Acceptor: 24
• H-Bond Donor: 20
• Rotatable Bonds: 11

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	-	0.8554	85.54%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	+	0.5751	57.51%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9042	90.42%
P-glycoprotein inhibitior	+	0.7543	75.43%
P-glycoprotein substrate	-	0.9103	91.03%
CYP3A4 substrate	-	0.5078	50.78%
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	+	0.6804	68.04%
CYP inhibitory promiscuity	+	0.8604	86.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.7836	78.36%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.8593	85.93%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8497	84.97%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.5627	56.27%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6831	68.31%
Acute Oral Toxicity (c)	III	0.8507	85.07%
Estrogen receptor binding	+	0.7976	79.76%
Androgen receptor binding	+	0.5763	57.63%
Thyroid receptor binding	+	0.6277	62.77%
Glucocorticoid receptor binding	+	0.6777	67.77%
Aromatase binding	+	0.6346	63.46%
PPAR gamma	+	0.7239	72.39%
Honey bee toxicity	-	0.7517	75.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7351	73.51%
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	98.24%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.42%	99.15%
CHEMBL3194	P02766	Transthyretin	94.40%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.88%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.91%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.85%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.31%	94.00%
CHEMBL2104	Q99571	P2X purinoceptor 4	81.90%	97.50%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.44%	92.68%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162932330
• LOTUS: LTS0227022
• wikiData: Q104923854