2,3',4,4'-Biphenyltetraol

Details

• Internal ID: 90b700c2-48ed-451f-a3e0-a015775ef97d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: 4-(2,4-dihydroxyphenyl)benzene-1,2-diol
• SMILES (Canonical): C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)O
• InChI: InChI=1S/C12H10O4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6,13-16H
• InChI Key: GHPSCBAZRWEYJT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₄
• Molecular Weight: 218.20 g/mol
• Exact Mass: 218.05790880 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• SCHEMBL7738889
• 2,4,3',4'-tetrahydroxybiphenyl
• DTXSID601301748
• [1,1'-Biphenyl]-2,3',4,4'-tetrol
• 102036-30-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9314	93.14%
Caco-2	+	0.8500	85.00%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6963	69.63%
OATP2B1 inhibitior	-	0.7122	71.22%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8330	83.30%
P-glycoprotein inhibitior	-	0.9748	97.48%
P-glycoprotein substrate	-	0.9394	93.94%
CYP3A4 substrate	-	0.6600	66.00%
CYP2C9 substrate	-	0.7801	78.01%
CYP2D6 substrate	-	0.6670	66.70%
CYP3A4 inhibition	-	0.6771	67.71%
CYP2C9 inhibition	+	0.5955	59.55%
CYP2C19 inhibition	-	0.8876	88.76%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	+	0.7775	77.75%
CYP2C8 inhibition	+	0.6942	69.42%
CYP inhibitory promiscuity	+	0.6858	68.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7523	75.23%
Carcinogenicity (trinary)	Non-required	0.5738	57.38%
Eye corrosion	-	0.9805	98.05%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.5953	59.53%
Skin corrosion	-	0.6650	66.50%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8207	82.07%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.7733	77.33%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6152	61.52%
Acute Oral Toxicity (c)	III	0.7997	79.97%
Estrogen receptor binding	+	0.7672	76.72%
Androgen receptor binding	+	0.8830	88.30%
Thyroid receptor binding	+	0.7211	72.11%
Glucocorticoid receptor binding	+	0.7959	79.59%
Aromatase binding	+	0.7655	76.55%
PPAR gamma	+	0.8891	88.91%
Honey bee toxicity	-	0.8609	86.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9710	97.10%

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	98.78%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.50%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.91%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.28%	96.12%
CHEMBL3194	P02766	Transthyretin	89.06%	90.71%
CHEMBL3438	Q05513	Protein kinase C zeta	87.43%	88.48%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.43%	91.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.03%	93.40%
CHEMBL206	P03372	Estrogen receptor alpha	85.56%	97.64%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	84.41%	93.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.92%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.23%	91.71%
CHEMBL4208	P20618	Proteasome component C5	81.00%	90.00%

Plants that contains it

• Biancaea sappan

Cross-Links

• PubChem: 5321124
• NPASS: NPC109234
• LOTUS: LTS0135062
• wikiData: Q105008666