Terferol

Details

• Internal ID: dda8f20a-df62-4409-b137-b41e3d68df28
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: 4-methoxy-3,6-diphenylbenzene-1,2-diol
• InChI: InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3
• InChI Key: HMCUGCPHZLJKMS-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₃
• Molecular Weight: 292.30 g/mol
• Exact Mass: 292.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 20958-04-7
• 4-methoxy-3,6-diphenylbenzene-1,2-diol
• BRN 3062015
• 5'-Methoxy-(p-terphenyl)-2',3'-diol
• (p-Terphenyl)-2',3'-diol, 5'-methoxy-
• CHEMBL496052
• MEGxm0_000229
• ACon0_000992
• ACon1_001082
• (1,1':4',1''-Terphenyl)-2',3'-diol, 5'-methoxy-
• DTXSID00943246
• NCGC00169694-01
• 2~5~-Methoxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~3~-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.6004	60.04%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8912	89.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8783	87.83%
OATP1B3 inhibitior	+	0.9793	97.93%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8265	82.65%
P-glycoprotein inhibitior	-	0.6078	60.78%
P-glycoprotein substrate	-	0.9193	91.93%
CYP3A4 substrate	-	0.5571	55.71%
CYP2C9 substrate	-	0.7864	78.64%
CYP2D6 substrate	+	0.3759	37.59%
CYP3A4 inhibition	-	0.9562	95.62%
CYP2C9 inhibition	-	0.5759	57.59%
CYP2C19 inhibition	+	0.5727	57.27%
CYP2D6 inhibition	-	0.9511	95.11%
CYP1A2 inhibition	+	0.6727	67.27%
CYP2C8 inhibition	+	0.7737	77.37%
CYP inhibitory promiscuity	+	0.6247	62.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7450	74.50%
Carcinogenicity (trinary)	Warning	0.4584	45.84%
Eye corrosion	-	0.9538	95.38%
Eye irritation	+	0.9427	94.27%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.7087	70.87%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4516	45.16%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	-	0.7196	71.96%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6618	66.18%
Acute Oral Toxicity (c)	III	0.6892	68.92%
Estrogen receptor binding	+	0.9669	96.69%
Androgen receptor binding	+	0.8270	82.70%
Thyroid receptor binding	+	0.8195	81.95%
Glucocorticoid receptor binding	+	0.7815	78.15%
Aromatase binding	+	0.8632	86.32%
PPAR gamma	+	0.7119	71.19%
Honey bee toxicity	-	0.9452	94.52%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6551	65.51%
Fish aquatic toxicity	+	0.9457	94.57%

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	97.02%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.81%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	89.08%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.55%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.93%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.99%	95.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.96%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.99%	99.15%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	81.37%	98.21%
CHEMBL1907	P15144	Aminopeptidase N	80.85%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 167947
• LOTUS: LTS0112358
• wikiData: Q75069551