Chlorophellin C

Details

• Internal ID: 68f8ca46-ba95-4680-8711-12a8c5b4c548
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2,3,5-trichloro-4-methoxy-6-[2,3,5-trichloro-4-methoxy-6-(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenoxy]phenol
• SMILES (Canonical): COC1=C(C(=C(C(=C1Cl)Cl)O)OC2=C(C(=C(C(=C2Cl)Cl)OC)Cl)OC3=C(C(=C(C(=C3Cl)Cl)OC)Cl)Cl)Cl
• SMILES (Isomeric): COC1=C(C(=C(C(=C1Cl)Cl)O)OC2=C(C(=C(C(=C2Cl)Cl)OC)Cl)OC3=C(C(=C(C(=C3Cl)Cl)OC)Cl)Cl)Cl
• InChI: InChI=1S/C21H10Cl10O6/c1-33-15-6(24)9(27)18(10(28)7(15)25)36-21-13(31)17(35-3)8(26)11(29)20(21)37-19-12(30)16(34-2)5(23)4(22)14(19)32/h32H,1-3H3
• InChI Key: LHRIQEBWOGFVNM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₀Cl₁₀O₆
• Molecular Weight: 712.80 g/mol
• Exact Mass: 711.730365 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 10.80
• Atomic LogP (AlogP): 11.54
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• CHEMBL496268
• 2,3,5-Trichloro-4-methoxy-6-[2,3,5-trichloro-4-methoxy-6- (2,3,5,6-tetrachloro-4-methoxyphenoxy)phenoxy]phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	-	0.6179	61.79%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8302	83.02%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8740	87.40%
OATP1B3 inhibitior	+	0.9057	90.57%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8554	85.54%
P-glycoprotein inhibitior	-	0.4914	49.14%
P-glycoprotein substrate	-	0.9699	96.99%
CYP3A4 substrate	-	0.5638	56.38%
CYP2C9 substrate	-	0.7949	79.49%
CYP2D6 substrate	-	0.6648	66.48%
CYP3A4 inhibition	-	0.7709	77.09%
CYP2C9 inhibition	-	0.8418	84.18%
CYP2C19 inhibition	+	0.7558	75.58%
CYP2D6 inhibition	-	0.8882	88.82%
CYP1A2 inhibition	+	0.6172	61.72%
CYP2C8 inhibition	-	0.7213	72.13%
CYP inhibitory promiscuity	+	0.6590	65.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6557	65.57%
Carcinogenicity (trinary)	Non-required	0.5695	56.95%
Eye corrosion	-	0.9713	97.13%
Eye irritation	-	0.7540	75.40%
Skin irritation	-	0.6715	67.15%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5727	57.27%
Micronuclear	-	0.5367	53.67%
Hepatotoxicity	+	0.6534	65.34%
skin sensitisation	-	0.7821	78.21%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6033	60.33%
Acute Oral Toxicity (c)	III	0.5931	59.31%
Estrogen receptor binding	+	0.8665	86.65%
Androgen receptor binding	-	0.8437	84.37%
Thyroid receptor binding	+	0.7359	73.59%
Glucocorticoid receptor binding	+	0.7510	75.10%
Aromatase binding	+	0.6110	61.10%
PPAR gamma	+	0.7345	73.45%
Honey bee toxicity	-	0.9628	96.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9850	98.50%

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	92.97%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.35%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.07%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	81.78%	83.82%
CHEMBL2056	P21728	Dopamine D1 receptor	80.25%	91.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25071334
• LOTUS: LTS0208826
• wikiData: Q75065784