Russuphelin C

Details

• Internal ID: cb32c8da-4fe1-4f8a-94d6-7d2c9f4bc67c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2,6-bis(2,6-dichloro-4-hydroxyphenoxy)benzene-1,4-diol
• SMILES (Canonical): C1=C(C=C(C(=C1OC2=C(C=C(C=C2Cl)O)Cl)O)OC3=C(C=C(C=C3Cl)O)Cl)O
• SMILES (Isomeric): C1=C(C=C(C(=C1OC2=C(C=C(C=C2Cl)O)Cl)O)OC3=C(C=C(C=C3Cl)O)Cl)O
• InChI: InChI=1S/C18H10Cl4O6/c19-10-1-7(23)2-11(20)17(10)27-14-5-9(25)6-15(16(14)26)28-18-12(21)3-8(24)4-13(18)22/h1-6,23-26H
• InChI Key: VJQSUDDTSCNYGK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₀Cl₄O₆
• Molecular Weight: 464.10 g/mol
• Exact Mass: 463.920199 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.71
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• 2,6-bis(2,6-dichloro-4-hydroxyphenoxy)benzene-1,4-diol
• RefChem:180355
• Rubetauphelin C
• SCHEMBL9617364
• CHEBI:215717

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9784	97.84%
Caco-2	-	0.6162	61.62%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8368	83.68%
OATP2B1 inhibitior	-	0.5676	56.76%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.8917	89.17%
MATE1 inhibitior	+	0.5800	58.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8730	87.30%
P-glycoprotein inhibitior	-	0.5784	57.84%
P-glycoprotein substrate	-	0.9883	98.83%
CYP3A4 substrate	-	0.6037	60.37%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.7049	70.49%
CYP3A4 inhibition	-	0.8833	88.33%
CYP2C9 inhibition	+	0.7246	72.46%
CYP2C19 inhibition	+	0.8315	83.15%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	+	0.8902	89.02%
CYP2C8 inhibition	+	0.5827	58.27%
CYP inhibitory promiscuity	+	0.7982	79.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6536	65.36%
Carcinogenicity (trinary)	Non-required	0.5224	52.24%
Eye corrosion	-	0.9304	93.04%
Eye irritation	+	0.6737	67.37%
Skin irritation	+	0.5685	56.85%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4540	45.40%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.6856	68.56%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6823	68.23%
Acute Oral Toxicity (c)	III	0.7008	70.08%
Estrogen receptor binding	+	0.7673	76.73%
Androgen receptor binding	+	0.5997	59.97%
Thyroid receptor binding	+	0.8152	81.52%
Glucocorticoid receptor binding	+	0.7871	78.71%
Aromatase binding	+	0.6999	69.99%
PPAR gamma	+	0.8705	87.05%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7949	79.49%
Fish aquatic toxicity	+	0.9911	99.11%

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	96.23%	91.11%
CHEMBL3194	P02766	Transthyretin	93.05%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.95%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.84%	95.78%
CHEMBL4208	P20618	Proteasome component C5	87.79%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.87%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.12%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.79%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.78%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.31%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10073111
• LOTUS: LTS0219890
• wikiData: Q104199521