8-[(dimethylammonio)methyl]-2-methyl-4-oxo-3-phenyl-4H-chromen-7-olate

Details

• Internal ID: 27a6acdd-c231-4358-b350-57176eb74936
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxo-3-phenylchromen-7-olate
• InChI: InChI=1S/C19H19NO3/c1-12-17(13-7-5-4-6-8-13)18(22)14-9-10-16(21)15(11-20(2)3)19(14)23-12/h4-10,21H,11H2,1-3H3
• InChI Key: IVBPMCTZBKREST-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉NO₃
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.13649347 g/mol
• Topological Polar Surface Area (TPSA): 53.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• STL515357
• AKOS037492146
• 8-[(dimethylammonio)methyl]-2-methyl-4-oxo-3-phenyl-4H-chromen-7-olate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8835	88.35%
Caco-2	+	0.5646	56.46%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5013	50.13%
OATP2B1 inhibitior	-	0.5738	57.38%
OATP1B1 inhibitior	+	0.8928	89.28%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.5538	55.38%
P-glycoprotein inhibitior	+	0.6298	62.98%
P-glycoprotein substrate	-	0.8087	80.87%
CYP3A4 substrate	+	0.5401	54.01%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.7941	79.41%
CYP3A4 inhibition	-	0.8892	88.92%
CYP2C9 inhibition	-	0.7611	76.11%
CYP2C19 inhibition	-	0.7430	74.30%
CYP2D6 inhibition	-	0.6607	66.07%
CYP1A2 inhibition	+	0.6836	68.36%
CYP2C8 inhibition	+	0.6324	63.24%
CYP inhibitory promiscuity	-	0.6885	68.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6020	60.20%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.7817	78.17%
Skin irritation	-	0.7971	79.71%
Skin corrosion	-	0.9185	91.85%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5988	59.88%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8685	86.85%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5053	50.53%
Acute Oral Toxicity (c)	I	0.4135	41.35%
Estrogen receptor binding	+	0.6930	69.30%
Androgen receptor binding	+	0.6742	67.42%
Thyroid receptor binding	+	0.6255	62.55%
Glucocorticoid receptor binding	+	0.7647	76.47%
Aromatase binding	+	0.7824	78.24%
PPAR gamma	+	0.7894	78.94%
Honey bee toxicity	-	0.8860	88.60%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8182	81.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.55%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.54%	95.56%
CHEMBL240	Q12809	HERG	94.26%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.29%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.51%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.27%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.72%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.96%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.06%	96.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.94%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.33%	96.00%

Plants that contains it

• Astragalus mongholicus

Cross-Links

• PubChem: 44666377
• LOTUS: LTS0253472
• wikiData: Q105120967