4,4'-Dihydroxy-3,3'-dimethoxybenzophenone

Details

• Internal ID: ff004eec-032d-47a3-8cec-77d6d23e058a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: bis(4-hydroxy-3-methoxyphenyl)methanone
• SMILES (Canonical): COC1=C(C=CC(=C1)C(=O)C2=CC(=C(C=C2)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C(=O)C2=CC(=C(C=C2)O)OC)O
• InChI: InChI=1S/C15H14O5/c1-19-13-7-9(3-5-11(13)16)15(18)10-4-6-12(17)14(8-10)20-2/h3-8,16-17H,1-2H3
• InChI Key: OKLYRUHUWRVLPC-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• SCHEMBL15814046
• BDBM50537496
• 4,4'-dihydroxy-3,3'-dimethoxybenzophenone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.8668	86.68%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9104	91.04%
OATP2B1 inhibitior	-	0.7220	72.20%
OATP1B1 inhibitior	+	0.9641	96.41%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8517	85.17%
P-glycoprotein inhibitior	-	0.8172	81.72%
P-glycoprotein substrate	-	0.9730	97.30%
CYP3A4 substrate	-	0.7024	70.24%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.6845	68.45%
CYP3A4 inhibition	-	0.7502	75.02%
CYP2C9 inhibition	-	0.5953	59.53%
CYP2C19 inhibition	+	0.8553	85.53%
CYP2D6 inhibition	-	0.8434	84.34%
CYP1A2 inhibition	+	0.8249	82.49%
CYP2C8 inhibition	+	0.6908	69.08%
CYP inhibitory promiscuity	+	0.5948	59.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7471	74.71%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9089	90.89%
Eye irritation	+	0.9730	97.30%
Skin irritation	-	0.6115	61.15%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7284	72.84%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8797	87.97%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6317	63.17%
Acute Oral Toxicity (c)	III	0.7457	74.57%
Estrogen receptor binding	+	0.8641	86.41%
Androgen receptor binding	+	0.6862	68.62%
Thyroid receptor binding	+	0.7223	72.23%
Glucocorticoid receptor binding	+	0.8276	82.76%
Aromatase binding	+	0.8371	83.71%
PPAR gamma	-	0.6542	65.42%
Honey bee toxicity	-	0.9812	98.12%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5815	58.15%
Fish aquatic toxicity	+	0.9670	96.70%

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	93.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.45%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL3194	P02766	Transthyretin	91.17%	90.71%
CHEMBL2535	P11166	Glucose transporter	91.15%	98.75%
CHEMBL4208	P20618	Proteasome component C5	90.84%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	85.20%	90.20%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.84%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.04%	94.00%

Plants that contains it

• Magnolia kachirachirai

Cross-Links

• PubChem: 15740213
• LOTUS: LTS0032421
• wikiData: Q105193636