Eurobenzophenone A

Details

• Internal ID: d5d06f48-62db-4435-aa91-d6b6ae1e664a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 2-[3-[(2R)-2,3-dihydroxypropoxy]carbonyl-2,6-dihydroxy-4-methylbenzoyl]-3,5-dihydroxybenzoic acid
• InChI: InChI=1S/C19H18O11/c1-7-2-11(23)15(16(25)13(7)19(29)30-6-9(22)5-20)17(26)14-10(18(27)28)3-8(21)4-12(14)24/h2-4,9,20-25H,5-6H2,1H3,(H,27,28)/t9-/m1/s1
• InChI Key: BNNXQSFBNPMEGH-SECBINFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₁₁
• Molecular Weight: 422.30 g/mol
• Exact Mass: 422.08491139 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.26
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8112	81.12%
Caco-2	-	0.8012	80.12%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7326	73.26%
OATP2B1 inhibitior	+	0.7119	71.19%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	+	0.9061	90.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.5972	59.72%
P-glycoprotein inhibitior	-	0.7950	79.50%
P-glycoprotein substrate	-	0.7925	79.25%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.8835	88.35%
CYP3A4 inhibition	-	0.9170	91.70%
CYP2C9 inhibition	-	0.8839	88.39%
CYP2C19 inhibition	-	0.9557	95.57%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.6254	62.54%
CYP2C8 inhibition	+	0.4725	47.25%
CYP inhibitory promiscuity	-	0.9407	94.07%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8332	83.32%
Carcinogenicity (trinary)	Non-required	0.7530	75.30%
Eye corrosion	-	0.9961	99.61%
Eye irritation	-	0.7652	76.52%
Skin irritation	-	0.8475	84.75%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.6423	64.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5975	59.75%
Micronuclear	+	0.5049	50.49%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7502	75.02%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8759	87.59%
Acute Oral Toxicity (c)	III	0.7793	77.93%
Estrogen receptor binding	+	0.8732	87.32%
Androgen receptor binding	+	0.6238	62.38%
Thyroid receptor binding	-	0.6351	63.51%
Glucocorticoid receptor binding	+	0.6567	65.67%
Aromatase binding	-	0.5175	51.75%
PPAR gamma	+	0.5172	51.72%
Honey bee toxicity	-	0.9170	91.70%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9294	92.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.70%	98.95%
CHEMBL3194	P02766	Transthyretin	91.38%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.34%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.37%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.32%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.78%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.69%	91.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.43%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.79%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.36%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.15%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.22%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684415
• LOTUS: LTS0183729
• wikiData: Q104938924