(2-Hydroxy-4,6-dimethoxyphenyl)-(3-hydroxyphenyl)methanone

Details

• Internal ID: 26c202a7-caab-416c-87b6-e777677edbca
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (2-hydroxy-4,6-dimethoxyphenyl)-(3-hydroxyphenyl)methanone
• SMILES (Canonical): COC1=CC(=C(C(=C1)OC)C(=O)C2=CC(=CC=C2)O)O
• SMILES (Isomeric): COC1=CC(=C(C(=C1)OC)C(=O)C2=CC(=CC=C2)O)O
• InChI: InChI=1S/C15H14O5/c1-19-11-7-12(17)14(13(8-11)20-2)15(18)9-4-3-5-10(16)6-9/h3-8,16-17H,1-2H3
• InChI Key: BGGQJSYKMBVXSB-UHFFFAOYSA-N
• Popularity: 1 reference 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: 3.00
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.7788	77.88%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9358	93.58%
OATP2B1 inhibitior	-	0.7206	72.06%
OATP1B1 inhibitior	+	0.9555	95.55%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4575	45.75%
P-glycoprotein inhibitior	-	0.6333	63.33%
P-glycoprotein substrate	-	0.8456	84.56%
CYP3A4 substrate	-	0.5583	55.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7898	78.98%
CYP3A4 inhibition	-	0.7593	75.93%
CYP2C9 inhibition	-	0.7155	71.55%
CYP2C19 inhibition	+	0.8868	88.68%
CYP2D6 inhibition	-	0.8805	88.05%
CYP1A2 inhibition	+	0.9162	91.62%
CYP2C8 inhibition	+	0.6019	60.19%
CYP inhibitory promiscuity	+	0.6583	65.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6688	66.88%
Carcinogenicity (trinary)	Non-required	0.6871	68.71%
Eye corrosion	-	0.9401	94.01%
Eye irritation	+	0.9230	92.30%
Skin irritation	-	0.6454	64.54%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7098	70.98%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5226	52.26%
skin sensitisation	-	0.9365	93.65%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6033	60.33%
Acute Oral Toxicity (c)	III	0.6428	64.28%
Estrogen receptor binding	+	0.8671	86.71%
Androgen receptor binding	+	0.7138	71.38%
Thyroid receptor binding	+	0.6601	66.01%
Glucocorticoid receptor binding	+	0.9032	90.32%
Aromatase binding	+	0.8199	81.99%
PPAR gamma	+	0.7479	74.79%
Honey bee toxicity	-	0.9649	96.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9735	97.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2535	P11166	Glucose transporter	95.94%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.28%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.30%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.97%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.44%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.28%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.84%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.77%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.21%	99.15%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.30%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.08%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	83.07%	90.20%
CHEMBL2581	P07339	Cathepsin D	81.38%	98.95%
CHEMBL3194	P02766	Transthyretin	81.21%	90.71%

Plants that contains it

• Garcinia multiflora

Cross-Links

• PubChem: 85787329
• NPASS: NPC199615
• LOTUS: LTS0068252
• wikiData: Q104935525