8-C-Methylgalangin

Details

• Internal ID: 01f34970-bce8-4df6-882e-1c8758285976
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5,7-trihydroxy-8-methyl-2-phenylchromen-4-one
• SMILES (Canonical): CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O
• SMILES (Isomeric): CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O
• InChI: InChI=1S/C16H12O5/c1-8-10(17)7-11(18)12-13(19)14(20)16(21-15(8)12)9-5-3-2-4-6-9/h2-7,17-18,20H,1H3
• InChI Key: SZEGGRGYVVQDCY-UHFFFAOYSA-N
• Popularity: 1 reference 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: 3.20
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• LMPK12111642

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9584	95.84%
Caco-2	-	0.7184	71.84%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6875	68.75%
OATP2B1 inhibitior	-	0.6806	68.06%
OATP1B1 inhibitior	+	0.9216	92.16%
OATP1B3 inhibitior	+	0.7919	79.19%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5364	53.64%
P-glycoprotein inhibitior	-	0.6443	64.43%
P-glycoprotein substrate	-	0.8837	88.37%
CYP3A4 substrate	-	0.5586	55.86%
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	+	0.5068	50.68%
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	+	0.7521	75.21%
Skin irritation	+	0.5397	53.97%
Skin corrosion	-	0.9023	90.23%
Ames mutagenesis	-	0.5137	51.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.8006	80.06%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.8434	84.34%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7004	70.04%
Acute Oral Toxicity (c)	III	0.6137	61.37%
Estrogen receptor binding	+	0.9076	90.76%
Androgen receptor binding	+	0.7491	74.91%
Thyroid receptor binding	+	0.5717	57.17%
Glucocorticoid receptor binding	+	0.8945	89.45%
Aromatase binding	+	0.8346	83.46%
PPAR gamma	+	0.8865	88.65%
Honey bee toxicity	-	0.9523	95.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
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	98.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.01%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.68%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.68%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.57%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.10%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.73%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.34%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	86.61%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.44%	95.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.95%	93.65%

Plants that contains it

• Carthamus arborescens
• Cephalotaxus fortunei

Cross-Links

• PubChem: 44258729
• NPASS: NPC93729