2,2'-Dihydroxy-4,4',6,6'-tetramethoxy-3,3'-dimethylbenzophenone

Details

• Internal ID: 0040e519-2f63-4710-9b31-8df5b66e9084
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: bis(2-hydroxy-4,6-dimethoxy-3-methylphenyl)methanone
• InChI: InChI=1S/C19H22O7/c1-9-11(23-3)7-13(25-5)15(17(9)20)19(22)16-14(26-6)8-12(24-4)10(2)18(16)21/h7-8,20-21H,1-6H3
• InChI Key: FNFOIDHLNJBEGD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 94.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.7696	76.96%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9274	92.74%
OATP2B1 inhibitior	-	0.7160	71.60%
OATP1B1 inhibitior	+	0.8749	87.49%
OATP1B3 inhibitior	+	0.9051	90.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5741	57.41%
P-glycoprotein inhibitior	-	0.5343	53.43%
P-glycoprotein substrate	-	0.9277	92.77%
CYP3A4 substrate	-	0.6335	63.35%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8031	80.31%
CYP3A4 inhibition	-	0.7564	75.64%
CYP2C9 inhibition	-	0.8921	89.21%
CYP2C19 inhibition	+	0.7289	72.89%
CYP2D6 inhibition	-	0.8792	87.92%
CYP1A2 inhibition	+	0.8534	85.34%
CYP2C8 inhibition	-	0.7383	73.83%
CYP inhibitory promiscuity	+	0.6284	62.84%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6588	65.88%
Carcinogenicity (trinary)	Non-required	0.6758	67.58%
Eye corrosion	-	0.9629	96.29%
Eye irritation	+	0.7474	74.74%
Skin irritation	-	0.7665	76.65%
Skin corrosion	-	0.9852	98.52%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8546	85.46%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.9544	95.44%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7589	75.89%
Acute Oral Toxicity (c)	III	0.5729	57.29%
Estrogen receptor binding	+	0.7874	78.74%
Androgen receptor binding	-	0.6099	60.99%
Thyroid receptor binding	+	0.6603	66.03%
Glucocorticoid receptor binding	+	0.7179	71.79%
Aromatase binding	+	0.7550	75.50%
PPAR gamma	+	0.8113	81.13%
Honey bee toxicity	-	0.9642	96.42%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.9752	97.52%

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	90.84%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.18%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	83.38%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.36%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.59%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.79%	97.21%
CHEMBL2535	P11166	Glucose transporter	81.66%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.64%	99.17%

Plants that contains it

• Qualea labouriauana

Cross-Links

• PubChem: 57483326
• LOTUS: LTS0143754
• wikiData: Q104166560