Muxiangrin I

Details

• Internal ID: 36096d76-6173-43b9-8f3f-ab600cef28d0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 5-hydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-6,8-dimethylchromen-4-one
• InChI: InChI=1S/C23H22O6/c1-11-19(26)18-15(24)10-17(28-21(18)12(2)20(11)27-5)14-8-13-6-7-23(3,4)29-22(13)16(25)9-14/h6-10,25-26H,1-5H3
• InChI Key: PVTASJQBVPOLER-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₆
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.14163842 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.68
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Muxiangrin I
• CHEBI:168349
• LMPK12111044
• 5-hydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-6,8-dimethylchromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9825	98.25%
Caco-2	+	0.6162	61.62%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7945	79.45%
OATP2B1 inhibitior	-	0.5728	57.28%
OATP1B1 inhibitior	+	0.8633	86.33%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6950	69.50%
P-glycoprotein inhibitior	+	0.7642	76.42%
P-glycoprotein substrate	-	0.6418	64.18%
CYP3A4 substrate	+	0.6444	64.44%
CYP2C9 substrate	-	0.6192	61.92%
CYP2D6 substrate	-	0.8382	83.82%
CYP3A4 inhibition	+	0.6259	62.59%
CYP2C9 inhibition	-	0.5464	54.64%
CYP2C19 inhibition	+	0.8395	83.95%
CYP2D6 inhibition	-	0.7544	75.44%
CYP1A2 inhibition	-	0.6537	65.37%
CYP2C8 inhibition	+	0.6869	68.69%
CYP inhibitory promiscuity	+	0.7270	72.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4952	49.52%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.7391	73.91%
Skin irritation	-	0.7770	77.70%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	+	0.5436	54.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.3612	36.12%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8745	87.45%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7586	75.86%
Acute Oral Toxicity (c)	III	0.6269	62.69%
Estrogen receptor binding	+	0.8715	87.15%
Androgen receptor binding	+	0.6782	67.82%
Thyroid receptor binding	+	0.5687	56.87%
Glucocorticoid receptor binding	+	0.7266	72.66%
Aromatase binding	+	0.7397	73.97%
PPAR gamma	+	0.7805	78.05%
Honey bee toxicity	-	0.7748	77.48%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9638	96.38%

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	99.41%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.98%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.70%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.52%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.79%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.05%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.45%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.51%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.92%	99.23%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	83.02%	91.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.32%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.11%	97.28%
CHEMBL4208	P20618	Proteasome component C5	80.33%	90.00%

Plants that contains it

• Elsholtzia stauntonii

Cross-Links

• PubChem: 44258380
• LOTUS: LTS0136335
• wikiData: Q105215590