(2-Hydroxy-4,6-dimethoxy-phenyl)-phenyl-methanone

Details

• Internal ID: 4acfd85b-8fdc-4b9a-bb80-c74ae064bfbc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (2-hydroxy-4,6-dimethoxyphenyl)-phenylmethanone
• SMILES (Canonical): COC1=CC(=C(C(=C1)OC)C(=O)C2=CC=CC=C2)O
• SMILES (Isomeric): COC1=CC(=C(C(=C1)OC)C(=O)C2=CC=CC=C2)O
• InChI: InChI=1S/C15H14O4/c1-18-11-8-12(16)14(13(9-11)19-2)15(17)10-6-4-3-5-7-10/h3-9,16H,1-2H3
• InChI Key: RVXZNIXBABAEQZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• Spectrum5_001690
• (2-hydroxy-4,6-dimethoxy-phenyl)-phenyl-methanone
• SCHEMBL9339191
• 2-Hydroxy-4,6-dimethoxy-benzophenon
• AKOS040764496
• AU-059/43522283

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8471	84.71%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9298	92.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9536	95.36%
OATP1B3 inhibitior	+	0.9843	98.43%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6081	60.81%
P-glycoprotein inhibitior	-	0.5564	55.64%
P-glycoprotein substrate	-	0.9370	93.70%
CYP3A4 substrate	-	0.6277	62.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7898	78.98%
CYP3A4 inhibition	-	0.7297	72.97%
CYP2C9 inhibition	-	0.9412	94.12%
CYP2C19 inhibition	+	0.8382	83.82%
CYP2D6 inhibition	-	0.9216	92.16%
CYP1A2 inhibition	+	0.8951	89.51%
CYP2C8 inhibition	+	0.6690	66.90%
CYP inhibitory promiscuity	+	0.5757	57.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6788	67.88%
Carcinogenicity (trinary)	Non-required	0.6767	67.67%
Eye corrosion	-	0.9247	92.47%
Eye irritation	+	0.8904	89.04%
Skin irritation	-	0.6091	60.91%
Skin corrosion	-	0.9876	98.76%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7237	72.37%
Micronuclear	+	0.6033	60.33%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9501	95.01%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5209	52.09%
Acute Oral Toxicity (c)	III	0.5971	59.71%
Estrogen receptor binding	+	0.9034	90.34%
Androgen receptor binding	+	0.7067	70.67%
Thyroid receptor binding	+	0.7042	70.42%
Glucocorticoid receptor binding	+	0.8075	80.75%
Aromatase binding	+	0.8866	88.66%
PPAR gamma	+	0.7668	76.68%
Honey bee toxicity	-	0.9690	96.90%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	0.9717	97.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.04%	95.56%
CHEMBL2535	P11166	Glucose transporter	93.43%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.33%	86.33%
CHEMBL4208	P20618	Proteasome component C5	92.16%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.80%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.14%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.17%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.87%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	86.02%	90.20%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.04%	91.07%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.02%	99.15%
CHEMBL2581	P07339	Cathepsin D	81.52%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.93%	96.00%

Plants that contains it

• Allanblackia floribunda

Cross-Links

• PubChem: 3646534
• LOTUS: LTS0265390
• wikiData: Q105246380