6'-Methyl-[1,1'-biphenyl]-3,3',4',5-tetraol

Details

• Internal ID: e1c9254d-c066-4e8e-8d34-d3f97c3b5f79
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 4-(3,5-dihydroxyphenyl)-5-methylbenzene-1,2-diol
• InChI: InChI=1S/C13H12O4/c1-7-2-12(16)13(17)6-11(7)8-3-9(14)5-10(15)4-8/h2-6,14-17H,1H3
• InChI Key: WSCNWLJTILDSLU-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• 4-(3,5-dihydroxyphenyl)-5-methylbenzene-1,2-diol
• 6'-Methyl-(1,1'-biphenyl)-3,3',4',5-tetraol
• RefChem:103654
• CHEMBL3593568
• CHEBI:198399
• BDBM50104671

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9449	94.49%
Caco-2	+	0.5601	56.01%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7707	77.07%
OATP2B1 inhibitior	-	0.7074	70.74%
OATP1B1 inhibitior	+	0.9513	95.13%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6995	69.95%
P-glycoprotein inhibitior	-	0.9606	96.06%
P-glycoprotein substrate	-	0.9646	96.46%
CYP3A4 substrate	-	0.6528	65.28%
CYP2C9 substrate	-	0.7461	74.61%
CYP2D6 substrate	-	0.6896	68.96%
CYP3A4 inhibition	-	0.6893	68.93%
CYP2C9 inhibition	+	0.6489	64.89%
CYP2C19 inhibition	-	0.8678	86.78%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	+	0.8323	83.23%
CYP2C8 inhibition	-	0.6924	69.24%
CYP inhibitory promiscuity	+	0.6895	68.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7523	75.23%
Carcinogenicity (trinary)	Non-required	0.6016	60.16%
Eye corrosion	-	0.9751	97.51%
Eye irritation	+	0.9886	98.86%
Skin irritation	-	0.5240	52.40%
Skin corrosion	+	0.6963	69.63%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6661	66.61%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6512	65.12%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4750	47.50%
Acute Oral Toxicity (c)	III	0.8193	81.93%
Estrogen receptor binding	+	0.6994	69.94%
Androgen receptor binding	+	0.6125	61.25%
Thyroid receptor binding	+	0.6483	64.83%
Glucocorticoid receptor binding	+	0.8190	81.90%
Aromatase binding	+	0.5840	58.40%
PPAR gamma	+	0.5938	59.38%
Honey bee toxicity	-	0.9464	94.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9720	97.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.00%	91.49%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.45%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.84%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.04%	99.15%
CHEMBL4208	P20618	Proteasome component C5	85.94%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.57%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	84.05%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.19%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.97%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.32%	91.71%
CHEMBL3194	P02766	Transthyretin	80.23%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.07%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122182014
• LOTUS: LTS0257985
• wikiData: Q75059649