Fendleryl E

Details

• Internal ID: 2ef73c7b-1a15-47d7-8c4f-00de4715f511
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: 2,5-bis(4-hydroxyphenyl)-4,6-dimethoxybenzene-1,3-diol
• InChI: InChI=1S/C20H18O6/c1-25-19-16(12-5-9-14(22)10-6-12)20(26-2)18(24)15(17(19)23)11-3-7-13(21)8-4-11/h3-10,21-24H,1-2H3
• InChI Key: KKLITSGOJGCSJN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.11033829 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9626	96.26%
Caco-2	-	0.5319	53.19%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7924	79.24%
OATP2B1 inhibitior	-	0.5584	55.84%
OATP1B1 inhibitior	+	0.8715	87.15%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8986	89.86%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.9664	96.64%
CYP3A4 substrate	-	0.6127	61.27%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.6124	61.24%
CYP2C9 inhibition	+	0.5943	59.43%
CYP2C19 inhibition	+	0.7530	75.30%
CYP2D6 inhibition	-	0.8540	85.40%
CYP1A2 inhibition	+	0.7337	73.37%
CYP2C8 inhibition	+	0.7400	74.00%
CYP inhibitory promiscuity	+	0.8269	82.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.6368	63.68%
Eye corrosion	-	0.9648	96.48%
Eye irritation	+	0.8907	89.07%
Skin irritation	-	0.7016	70.16%
Skin corrosion	-	0.7369	73.69%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4784	47.84%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5176	51.76%
skin sensitisation	-	0.7676	76.76%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6428	64.28%
Acute Oral Toxicity (c)	III	0.7213	72.13%
Estrogen receptor binding	+	0.9109	91.09%
Androgen receptor binding	+	0.7870	78.70%
Thyroid receptor binding	+	0.7795	77.95%
Glucocorticoid receptor binding	+	0.8435	84.35%
Aromatase binding	+	0.7486	74.86%
PPAR gamma	+	0.7469	74.69%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9491	94.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	97.16%	98.35%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.14%	95.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.95%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.47%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.15%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.36%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.34%	91.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.89%	93.10%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.42%	92.68%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.38%	94.97%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.14%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683470
• LOTUS: LTS0179012
• wikiData: Q105142238