8-Hydroxygalangin

Details

• Internal ID: d72e3b32-fbca-4a99-a0d3-bdf577e52fce
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5,7,8-tetrahydroxy-2-phenylchromen-4-one
• InChI: InChI=1S/C15H10O6/c16-8-6-9(17)11(18)15-10(8)12(19)13(20)14(21-15)7-4-2-1-3-5-7/h1-6,16-18,20H
• InChI Key: WQUAABPUMMPCJB-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₆
• Molecular Weight: 286.24 g/mol
• Exact Mass: 286.04773803 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• 74693-69-9
• 3,5,7,8-Tetrahydroxyflavone
• BRN 0295943
• 2-Phenyl-3,5,7,8-tetrahydroxy-4H-1-benzopyran-4-one
• 4H-1-Benzopyran-4-one, 2-phenyl-3,5,7,8-tetrahydroxy-
• FLAVONE, 3,5,7,8-TETRAHYDROXY-
• DTXSID00225670
• 4H-1-Benzopyran-4-one, 2-phenyl-3,5,7,8-tetrahydroxy- (9CI)
• LMPK12113088

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9071	90.71%
Caco-2	-	0.8810	88.10%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5892	58.92%
OATP2B1 inhibitior	-	0.6579	65.79%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	+	0.6600	66.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8048	80.48%
P-glycoprotein inhibitior	-	0.7877	78.77%
P-glycoprotein substrate	-	0.9126	91.26%
CYP3A4 substrate	-	0.6166	61.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	+	0.6951	69.51%
CYP2C9 inhibition	-	0.5823	58.23%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	+	0.9106	91.06%
CYP2C8 inhibition	+	0.5403	54.03%
CYP inhibitory promiscuity	+	0.5822	58.22%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6750	67.50%
Eye corrosion	-	0.9905	99.05%
Eye irritation	+	0.9383	93.83%
Skin irritation	+	0.5835	58.35%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.8719	87.19%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7447	74.47%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6958	69.58%
Acute Oral Toxicity (c)	II	0.7348	73.48%
Estrogen receptor binding	+	0.8508	85.08%
Androgen receptor binding	+	0.7860	78.60%
Thyroid receptor binding	+	0.5884	58.84%
Glucocorticoid receptor binding	+	0.9332	93.32%
Aromatase binding	+	0.8631	86.31%
PPAR gamma	+	0.9235	92.35%
Honey bee toxicity	-	0.9361	93.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9124	91.24%

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	99.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.07%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.78%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.28%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.40%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.34%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.77%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.39%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	82.13%	91.49%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.88%	94.62%

Plants that contains it

• Adenostoma sparsifolium

Cross-Links

• PubChem: 5362017
• LOTUS: LTS0005831
• wikiData: Q83104745