[3,4-Dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone

Details

• Internal ID: 2f6735a6-4dd6-483f-86b3-5941579a8c5b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone
• InChI: InChI=1S/C17H19NO7/c1-18-12-8(5-6-10(19)15(12)22)13(20)9-7-11(23-2)16(24-3)17(25-4)14(9)21/h5-7,18-19,21-22H,1-4H3
• InChI Key: IBPJLAPGAPPOJA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₉NO₇
• Molecular Weight: 349.30 g/mol
• Exact Mass: 349.11615195 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8464	84.64%
Caco-2	+	0.6926	69.26%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5242	52.42%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.9243	92.43%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6363	63.63%
P-glycoprotein inhibitior	-	0.7374	73.74%
P-glycoprotein substrate	-	0.7251	72.51%
CYP3A4 substrate	-	0.5341	53.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7673	76.73%
CYP3A4 inhibition	+	0.5728	57.28%
CYP2C9 inhibition	-	0.8165	81.65%
CYP2C19 inhibition	-	0.5712	57.12%
CYP2D6 inhibition	-	0.7419	74.19%
CYP1A2 inhibition	-	0.7533	75.33%
CYP2C8 inhibition	+	0.6505	65.05%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8234	82.34%
Carcinogenicity (trinary)	Non-required	0.6269	62.69%
Eye corrosion	-	0.9932	99.32%
Eye irritation	+	0.5903	59.03%
Skin irritation	-	0.8866	88.66%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7179	71.79%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.8873	88.73%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8137	81.37%
Acute Oral Toxicity (c)	III	0.7735	77.35%
Estrogen receptor binding	+	0.8126	81.26%
Androgen receptor binding	-	0.4898	48.98%
Thyroid receptor binding	+	0.7305	73.05%
Glucocorticoid receptor binding	+	0.7640	76.40%
Aromatase binding	+	0.6687	66.87%
PPAR gamma	+	0.5736	57.36%
Honey bee toxicity	-	0.8315	83.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6949	69.49%
Fish aquatic toxicity	+	0.9090	90.90%

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	96.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL2535	P11166	Glucose transporter	92.23%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.78%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.91%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.48%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.82%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.81%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.49%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	84.44%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.86%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.59%	89.62%

Plants that contains it

• Swinglea glutinosa

Cross-Links

• PubChem: 162820408
• LOTUS: LTS0148627
• wikiData: Q104168592