Russuphelol

Details

• Internal ID: 880bd8c8-8b92-4699-9c34-f5d3bad54402
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3,5-bis(2,6-dichloro-4-hydroxyphenoxy)-2-(2,6-dichloro-4-methoxyphenoxy)-4-methoxyphenol
• InChI: InChI=1S/C26H16Cl6O8/c1-36-12-7-17(31)23(18(32)8-12)39-24-19(35)9-20(38-21-13(27)3-10(33)4-14(21)28)25(37-2)26(24)40-22-15(29)5-11(34)6-16(22)30/h3-9,33-35H,1-2H3
• InChI Key: HUAFIGQBWJPVNG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₁₆Cl₆O₈
• Molecular Weight: 669.10 g/mol
• Exact Mass: 667.894684 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 10.12
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9816	98.16%
Caco-2	-	0.6621	66.21%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8379	83.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9173	91.73%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9900	99.00%
P-glycoprotein inhibitior	+	0.7636	76.36%
P-glycoprotein substrate	-	0.9313	93.13%
CYP3A4 substrate	+	0.5128	51.28%
CYP2C9 substrate	-	0.7949	79.49%
CYP2D6 substrate	-	0.6648	66.48%
CYP3A4 inhibition	-	0.8531	85.31%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.8615	86.15%
CYP2D6 inhibition	-	0.8297	82.97%
CYP1A2 inhibition	+	0.8000	80.00%
CYP2C8 inhibition	+	0.6284	62.84%
CYP inhibitory promiscuity	+	0.7861	78.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6557	65.57%
Carcinogenicity (trinary)	Non-required	0.5997	59.97%
Eye corrosion	-	0.9562	95.62%
Eye irritation	-	0.8325	83.25%
Skin irritation	-	0.6222	62.22%
Skin corrosion	-	0.8937	89.37%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9232	92.32%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6717	67.17%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7532	75.32%
Acute Oral Toxicity (c)	III	0.5489	54.89%
Estrogen receptor binding	+	0.8448	84.48%
Androgen receptor binding	+	0.5602	56.02%
Thyroid receptor binding	+	0.7708	77.08%
Glucocorticoid receptor binding	+	0.8319	83.19%
Aromatase binding	+	0.5602	56.02%
PPAR gamma	+	0.7983	79.83%
Honey bee toxicity	-	0.9279	92.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7099	70.99%
Fish aquatic toxicity	+	0.9851	98.51%

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	96.49%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.83%	99.15%
CHEMBL4208	P20618	Proteasome component C5	94.21%	90.00%
CHEMBL3194	P02766	Transthyretin	90.95%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.22%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.97%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.75%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.11%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.08%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.87%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.09%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102272924
• LOTUS: LTS0251574
• wikiData: Q77502725