Methylgalangin

Details

• Internal ID: 2a0d4851-b27a-42ca-bb4c-a92c1e16b7a6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5,7-trihydroxy-6-methyl-2-phenylchromen-4-one
• InChI: InChI=1S/C16H12O5/c1-8-10(17)7-11-12(13(8)18)14(19)15(20)16(21-11)9-5-3-2-4-6-9/h2-7,17-18,20H,1H3
• InChI Key: KRTDLKMYYZULBZ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₅
• Molecular Weight: 284.26 g/mol
• Exact Mass: 284.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9584	95.84%
Caco-2	-	0.8536	85.36%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6875	68.75%
OATP2B1 inhibitior	-	0.5479	54.79%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.7919	79.19%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6346	63.46%
P-glycoprotein inhibitior	-	0.5555	55.55%
P-glycoprotein substrate	-	0.8862	88.62%
CYP3A4 substrate	-	0.5368	53.68%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	+	0.6854	68.54%
CYP2C9 inhibition	+	0.8171	81.71%
CYP2C19 inhibition	+	0.5859	58.59%
CYP2D6 inhibition	-	0.9043	90.43%
CYP1A2 inhibition	+	0.9502	95.02%
CYP2C8 inhibition	+	0.7292	72.92%
CYP inhibitory promiscuity	+	0.7850	78.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6793	67.93%
Eye corrosion	-	0.9882	98.82%
Eye irritation	+	0.8670	86.70%
Skin irritation	+	0.5397	53.97%
Skin corrosion	-	0.9023	90.23%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8115	81.15%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5060	50.60%
skin sensitisation	-	0.8434	84.34%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8317	83.17%
Acute Oral Toxicity (c)	III	0.6137	61.37%
Estrogen receptor binding	+	0.8519	85.19%
Androgen receptor binding	+	0.7844	78.44%
Thyroid receptor binding	+	0.6673	66.73%
Glucocorticoid receptor binding	+	0.9044	90.44%
Aromatase binding	+	0.7702	77.02%
PPAR gamma	+	0.9036	90.36%
Honey bee toxicity	-	0.9366	93.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9001	90.01%

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	97.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.08%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.75%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.92%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.87%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.99%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.15%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.00%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.32%	95.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.04%	93.65%

Plants that contains it

• Lippia origanoides

Cross-Links

• PubChem: 129846346
• LOTUS: LTS0002042
• wikiData: Q105145215