2-Phloroeckol

Details

• Internal ID: 144f0b2e-d6f2-4089-b9f7-d84bd2859a17
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol
• InChI: InChI=1S/C24H16O12/c25-9-1-10(26)3-13(2-9)33-23-19(34-20-14(29)4-11(27)5-15(20)30)8-17(32)22-24(23)36-21-16(31)6-12(28)7-18(21)35-22/h1-8,25-32H
• InChI Key: WYQMJNVMBAQVFD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₆O₁₂
• Molecular Weight: 496.40 g/mol
• Exact Mass: 496.06417594 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

• 4NA7GV0COJ
• UNII-4NA7GV0COJ
• 89444-89-3
• 9-(3,5-Dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6-triol
• Dibenzo(b,E)(1,4)dioxin-1,3,6-triol, 9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)-
• RefChem:89114
• 9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol
• CHEMBL2391423
• SCHEMBL11128462
• SCHEMBL30315705
• BDBM50491981

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8730	87.30%
Caco-2	-	0.6499	64.99%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4875	48.75%
OATP2B1 inhibitior	-	0.5623	56.23%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.8459	84.59%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9174	91.74%
P-glycoprotein inhibitior	-	0.4541	45.41%
P-glycoprotein substrate	-	0.9357	93.57%
CYP3A4 substrate	-	0.5205	52.05%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	+	0.3914	39.14%
CYP3A4 inhibition	-	0.5985	59.85%
CYP2C9 inhibition	+	0.6184	61.84%
CYP2C19 inhibition	+	0.7767	77.67%
CYP2D6 inhibition	-	0.7463	74.63%
CYP1A2 inhibition	+	0.8595	85.95%
CYP2C8 inhibition	+	0.6504	65.04%
CYP inhibitory promiscuity	+	0.7336	73.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6122	61.22%
Eye corrosion	-	0.9836	98.36%
Eye irritation	+	0.8311	83.11%
Skin irritation	+	0.5202	52.02%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6490	64.90%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5199	51.99%
skin sensitisation	-	0.7195	71.95%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6679	66.79%
Acute Oral Toxicity (c)	III	0.5444	54.44%
Estrogen receptor binding	+	0.7906	79.06%
Androgen receptor binding	+	0.6140	61.40%
Thyroid receptor binding	+	0.7141	71.41%
Glucocorticoid receptor binding	+	0.6244	62.44%
Aromatase binding	+	0.6622	66.22%
PPAR gamma	+	0.8081	80.81%
Honey bee toxicity	-	0.6871	68.71%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6651	66.51%
Fish aquatic toxicity	+	0.8075	80.75%

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	97.04%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.54%	99.15%
CHEMBL3194	P02766	Transthyretin	93.27%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.18%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.34%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.99%	95.78%
CHEMBL4208	P20618	Proteasome component C5	87.30%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.70%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.97%	96.12%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.46%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.85%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5320532
• LOTUS: LTS0130765
• wikiData: Q105322480