Hexamethoxychalcone

Details

• Internal ID: 0b114480-992f-4268-992f-2c5e95a570c8
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retrochalcones
• IUPAC Name: 3-methoxy-3-(2,3,4,5,6-pentamethoxyphenyl)-1-phenylprop-2-en-1-one
• InChI: InChI=1S/C21H24O7/c1-23-15(12-14(22)13-10-8-7-9-11-13)16-17(24-2)19(26-4)21(28-6)20(27-5)18(16)25-3/h7-12H,1-6H3
• InChI Key: YVLZIEJMLJNERC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₇
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.15220310 g/mol
• Topological Polar Surface Area (TPSA): 72.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9080	90.80%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8087	80.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9475	94.75%
OATP1B3 inhibitior	+	0.9810	98.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8555	85.55%
P-glycoprotein inhibitior	+	0.8970	89.70%
P-glycoprotein substrate	-	0.9540	95.40%
CYP3A4 substrate	-	0.6379	63.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7839	78.39%
CYP3A4 inhibition	+	0.6315	63.15%
CYP2C9 inhibition	-	0.9520	95.20%
CYP2C19 inhibition	+	0.8369	83.69%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	+	0.9198	91.98%
CYP2C8 inhibition	-	0.6489	64.89%
CYP inhibitory promiscuity	+	0.8958	89.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7714	77.14%
Carcinogenicity (trinary)	Non-required	0.5654	56.54%
Eye corrosion	-	0.9633	96.33%
Eye irritation	+	0.6056	60.56%
Skin irritation	-	0.8143	81.43%
Skin corrosion	-	0.9915	99.15%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4411	44.11%
Micronuclear	+	0.5933	59.33%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.8339	83.39%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6996	69.96%
Acute Oral Toxicity (c)	III	0.5116	51.16%
Estrogen receptor binding	+	0.8848	88.48%
Androgen receptor binding	+	0.7731	77.31%
Thyroid receptor binding	+	0.7264	72.64%
Glucocorticoid receptor binding	+	0.7084	70.84%
Aromatase binding	-	0.6551	65.51%
PPAR gamma	+	0.7707	77.07%
Honey bee toxicity	-	0.9554	95.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	90.70%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.57%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.97%	86.33%
CHEMBL2535	P11166	Glucose transporter	87.06%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.01%	91.11%
CHEMBL4208	P20618	Proteasome component C5	85.80%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	83.89%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.73%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.97%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.74%	96.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.28%	87.67%
CHEMBL5028	O14672	ADAM10	81.18%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.84%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.23%	94.08%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 163192697
• LOTUS: LTS0082080
• wikiData: Q105365589