5-Methoxy[1,1'-biphenyl]-3,4'-diol

Details

• Internal ID: df0a1593-739c-44ac-86cf-7f3f3bb3cc4a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 3-(4-hydroxyphenyl)-5-methoxyphenol
• SMILES (Canonical): COC1=CC(=CC(=C1)O)C2=CC=C(C=C2)O
• SMILES (Isomeric): COC1=CC(=CC(=C1)O)C2=CC=C(C=C2)O
• InChI: InChI=1S/C13H12O3/c1-16-13-7-10(6-12(15)8-13)9-2-4-11(14)5-3-9/h2-8,14-15H,1H3
• InChI Key: BTMTZTQPWMTINP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₃
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 5-Methoxy[1,1'-biphenyl]-3,4'-diol
• 856451-92-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.8183	81.83%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9169	91.69%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6198	61.98%
P-glycoprotein inhibitior	-	0.9247	92.47%
P-glycoprotein substrate	-	0.9485	94.85%
CYP3A4 substrate	-	0.6174	61.74%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.8607	86.07%
CYP2C9 inhibition	-	0.5082	50.82%
CYP2C19 inhibition	+	0.8251	82.51%
CYP2D6 inhibition	-	0.9475	94.75%
CYP1A2 inhibition	+	0.7851	78.51%
CYP2C8 inhibition	+	0.6984	69.84%
CYP inhibitory promiscuity	+	0.7028	70.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5708	57.08%
Carcinogenicity (trinary)	Non-required	0.4625	46.25%
Eye corrosion	-	0.9757	97.57%
Eye irritation	+	0.9911	99.11%
Skin irritation	-	0.6610	66.10%
Skin corrosion	-	0.9101	91.01%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6455	64.55%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5916	59.16%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5186	51.86%
Acute Oral Toxicity (c)	III	0.6240	62.40%
Estrogen receptor binding	+	0.8144	81.44%
Androgen receptor binding	+	0.9122	91.22%
Thyroid receptor binding	+	0.6339	63.39%
Glucocorticoid receptor binding	+	0.6048	60.48%
Aromatase binding	+	0.6635	66.35%
PPAR gamma	+	0.5642	56.42%
Honey bee toxicity	-	0.9342	93.42%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8861	88.61%

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	94.32%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	92.47%	98.35%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.10%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.73%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.59%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.25%	91.71%
CHEMBL1907	P15144	Aminopeptidase N	87.06%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.55%	94.00%
CHEMBL4208	P20618	Proteasome component C5	83.78%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL3438	Q05513	Protein kinase C zeta	82.87%	88.48%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.74%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.35%	99.17%

Plants that contains it

• Garcinia linii

Cross-Links

• PubChem: 53220714
• LOTUS: LTS0186327
• wikiData: Q82611316