Fendleryl A

Details

• Internal ID: d03d8cc5-c389-47bd-9c9b-721d4fa1e197
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 2-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-6-(4-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C20H16O6/c1-25-14-9-5-12(6-10-14)16-18(23)17(22)15(19(24)20(16)26-2)11-3-7-13(21)8-4-11/h3-10,21-22H,1-2H3
• InChI Key: NDLDANYAMKACSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₆
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.5542	55.42%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8721	87.21%
OATP2B1 inhibitior	-	0.5709	57.09%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9133	91.33%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8730	87.30%
P-glycoprotein inhibitior	-	0.4570	45.70%
P-glycoprotein substrate	-	0.9649	96.49%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8385	83.85%
CYP3A4 inhibition	-	0.7926	79.26%
CYP2C9 inhibition	+	0.6507	65.07%
CYP2C19 inhibition	+	0.7511	75.11%
CYP2D6 inhibition	-	0.8205	82.05%
CYP1A2 inhibition	+	0.6571	65.71%
CYP2C8 inhibition	-	0.6059	60.59%
CYP inhibitory promiscuity	+	0.6832	68.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7078	70.78%
Carcinogenicity (trinary)	Non-required	0.5048	50.48%
Eye corrosion	-	0.9908	99.08%
Eye irritation	+	0.7472	74.72%
Skin irritation	-	0.7805	78.05%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5465	54.65%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.6735	67.35%
skin sensitisation	-	0.7829	78.29%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7125	71.25%
Acute Oral Toxicity (c)	III	0.5390	53.90%
Estrogen receptor binding	+	0.8960	89.60%
Androgen receptor binding	+	0.8722	87.22%
Thyroid receptor binding	+	0.6206	62.06%
Glucocorticoid receptor binding	+	0.7753	77.53%
Aromatase binding	+	0.5579	55.79%
PPAR gamma	+	0.8096	80.96%
Honey bee toxicity	-	0.9108	91.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9925	99.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.88%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.03%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	86.50%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.93%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.60%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.52%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.36%	99.23%
CHEMBL242	Q92731	Estrogen receptor beta	80.45%	98.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590811
• LOTUS: LTS0188088
• wikiData: Q104172350