(2,4-Dihydroxy-5-methoxyphenyl)phenylmethanone

Details

• Internal ID: e47b2d3c-d0f7-4c19-8333-c07b2e40874a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (2,4-dihydroxy-5-methoxyphenyl)-phenylmethanone
• InChI: InChI=1S/C14H12O4/c1-18-13-7-10(11(15)8-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3
• InChI Key: QFTQNXHKVZBJIU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₄
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (2,4-dihydroxy-5-methoxyphenyl)phenylmethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9700	97.00%
Caco-2	+	0.8467	84.67%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7782	77.82%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6681	66.81%
P-glycoprotein inhibitior	-	0.8104	81.04%
P-glycoprotein substrate	-	0.9401	94.01%
CYP3A4 substrate	-	0.6700	67.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7898	78.98%
CYP3A4 inhibition	-	0.6307	63.07%
CYP2C9 inhibition	+	0.6109	61.09%
CYP2C19 inhibition	+	0.7346	73.46%
CYP2D6 inhibition	-	0.8865	88.65%
CYP1A2 inhibition	+	0.8601	86.01%
CYP2C8 inhibition	+	0.6234	62.34%
CYP inhibitory promiscuity	+	0.6946	69.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7934	79.34%
Carcinogenicity (trinary)	Non-required	0.6732	67.32%
Eye corrosion	-	0.9296	92.96%
Eye irritation	+	0.9871	98.71%
Skin irritation	+	0.5081	50.81%
Skin corrosion	-	0.8066	80.66%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7286	72.86%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7664	76.64%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5831	58.31%
Acute Oral Toxicity (c)	III	0.7321	73.21%
Estrogen receptor binding	+	0.9574	95.74%
Androgen receptor binding	-	0.5295	52.95%
Thyroid receptor binding	+	0.8081	80.81%
Glucocorticoid receptor binding	+	0.9325	93.25%
Aromatase binding	+	0.8404	84.04%
PPAR gamma	+	0.6751	67.51%
Honey bee toxicity	-	0.9389	93.89%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5649	56.49%
Fish aquatic toxicity	+	0.9386	93.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2535	P11166	Glucose transporter	94.98%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.60%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.00%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.22%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	89.35%	90.20%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.64%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.06%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.56%	91.07%

Plants that contains it

• Dalbergia odorifera

Cross-Links

• PubChem: 85777815
• NPASS: NPC12090