Bipherin A

Details

• Internal ID: 4c88d144-11e6-4223-9e6b-7d9a02264b70
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
• InChI: InChI=1S/C16H14O6/c1-21-15(19)13-7-9(17)3-5-11(13)12-6-4-10(18)8-14(12)16(20)22-2/h3-8,17-18H,1-2H3
• InChI Key: AUYLADFORZKBMP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.7248	72.48%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9612	96.12%
OATP2B1 inhibitior	-	0.7197	71.97%
OATP1B1 inhibitior	+	0.8641	86.41%
OATP1B3 inhibitior	+	0.8095	80.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5250	52.50%
P-glycoprotein inhibitior	-	0.7792	77.92%
P-glycoprotein substrate	-	0.8755	87.55%
CYP3A4 substrate	-	0.6150	61.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.9465	94.65%
CYP2C9 inhibition	+	0.6949	69.49%
CYP2C19 inhibition	-	0.5227	52.27%
CYP2D6 inhibition	-	0.8718	87.18%
CYP1A2 inhibition	+	0.5432	54.32%
CYP2C8 inhibition	-	0.5943	59.43%
CYP inhibitory promiscuity	-	0.6785	67.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6406	64.06%
Carcinogenicity (trinary)	Non-required	0.6245	62.45%
Eye corrosion	-	0.9896	98.96%
Eye irritation	+	0.8982	89.82%
Skin irritation	-	0.8127	81.27%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7633	76.33%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5164	51.64%
skin sensitisation	-	0.9810	98.10%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5584	55.84%
Acute Oral Toxicity (c)	III	0.5222	52.22%
Estrogen receptor binding	+	0.8698	86.98%
Androgen receptor binding	+	0.8315	83.15%
Thyroid receptor binding	+	0.5673	56.73%
Glucocorticoid receptor binding	+	0.8055	80.55%
Aromatase binding	+	0.6124	61.24%
PPAR gamma	+	0.6172	61.72%
Honey bee toxicity	-	0.9645	96.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL2535	P11166	Glucose transporter	89.47%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.72%	90.00%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	87.03%	93.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.23%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	86.15%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.31%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132546246
• LOTUS: LTS0157393
• wikiData: Q103816453