Galangin-5-methylether

Details

• Internal ID: 4a419e20-93fd-4220-87d8-18ed468e8e0b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,7-dihydroxy-5-methoxy-2-phenylchromen-4-one
• SMILES (Canonical): COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=CC=C3)O)O
• SMILES (Isomeric): COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=CC=C3)O)O
• InChI: InChI=1S/C16H12O5/c1-20-11-7-10(17)8-12-13(11)14(18)15(19)16(21-12)9-5-3-2-4-6-9/h2-8,17,19H,1H3
• InChI Key: LDRJANCOJOKOPS-UHFFFAOYSA-N
• Popularity: 0 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): 76.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 104594-69-6
• Galangin 5-methyl ether
• 3,7-dihydroxy-5-methoxy-2-phenylchromen-4-one
• SCHEMBL5133662
• DTXSID90146603
• LMPK12111655

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	-	0.7725	77.25%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8113	81.13%
OATP2B1 inhibitior	-	0.7038	70.38%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9877	98.77%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6096	60.96%
P-glycoprotein inhibitior	+	0.7405	74.05%
P-glycoprotein substrate	-	0.7961	79.61%
CYP3A4 substrate	+	0.5201	52.01%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.6447	64.47%
CYP2C9 inhibition	+	0.8876	88.76%
CYP2C19 inhibition	+	0.9315	93.15%
CYP2D6 inhibition	-	0.8064	80.64%
CYP1A2 inhibition	+	0.9264	92.64%
CYP2C8 inhibition	+	0.8853	88.53%
CYP inhibitory promiscuity	+	0.7815	78.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5580	55.80%
Eye corrosion	-	0.9749	97.49%
Eye irritation	+	0.8784	87.84%
Skin irritation	-	0.5737	57.37%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7298	72.98%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9457	94.57%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6396	63.96%
Acute Oral Toxicity (c)	III	0.7641	76.41%
Estrogen receptor binding	+	0.9213	92.13%
Androgen receptor binding	+	0.8344	83.44%
Thyroid receptor binding	+	0.6740	67.40%
Glucocorticoid receptor binding	+	0.8452	84.52%
Aromatase binding	+	0.8413	84.13%
PPAR gamma	+	0.8524	85.24%
Honey bee toxicity	-	0.8706	87.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5851	58.51%
Fish aquatic toxicity	+	0.8637	86.37%

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	98.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.81%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.62%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.69%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.58%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.84%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.43%	99.23%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	85.80%	98.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.80%	99.17%
CHEMBL2424	Q04760	Glyoxalase I	82.58%	91.67%
CHEMBL1255126	O15151	Protein Mdm4	82.14%	90.20%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.39%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	80.82%	94.73%

Plants that contains it

• Carthamus arborescens
• Cephalotaxus fortunei
• Pteris platyzomopsis

Cross-Links

• PubChem: 5488105
• NPASS: NPC152114
• LOTUS: LTS0261227
• wikiData: Q83011455