5-Hydroxy-7,8-dimethoxy-2-methylchromon

Details

• Internal ID: 1558eb92-a736-4804-9221-a61856ac09fe
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-hydroxy-7,8-dimethoxy-2-methylchromen-4-one
• InChI: InChI=1S/C12H12O5/c1-6-4-7(13)10-8(14)5-9(15-2)11(16-3)12(10)17-6/h4-5,14H,1-3H3
• InChI Key: ORWCVNGFNATXCY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.7265	72.65%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9566	95.66%
OATP1B3 inhibitior	+	0.9884	98.84%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7734	77.34%
P-glycoprotein inhibitior	-	0.8108	81.08%
P-glycoprotein substrate	-	0.9374	93.74%
CYP3A4 substrate	-	0.5287	52.87%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.6511	65.11%
CYP2C9 inhibition	-	0.9806	98.06%
CYP2C19 inhibition	-	0.6277	62.77%
CYP2D6 inhibition	-	0.8588	85.88%
CYP1A2 inhibition	+	0.9585	95.85%
CYP2C8 inhibition	-	0.7030	70.30%
CYP inhibitory promiscuity	-	0.5523	55.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6004	60.04%
Eye corrosion	-	0.9679	96.79%
Eye irritation	+	0.9494	94.94%
Skin irritation	-	0.6803	68.03%
Skin corrosion	-	0.9860	98.60%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6866	68.66%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9331	93.31%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6084	60.84%
Acute Oral Toxicity (c)	II	0.5755	57.55%
Estrogen receptor binding	+	0.6006	60.06%
Androgen receptor binding	+	0.5612	56.12%
Thyroid receptor binding	-	0.5214	52.14%
Glucocorticoid receptor binding	-	0.4728	47.28%
Aromatase binding	+	0.5689	56.89%
PPAR gamma	+	0.5390	53.90%
Honey bee toxicity	-	0.8963	89.63%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8585	85.85%

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	94.76%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.15%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.02%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.86%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.99%	89.00%
CHEMBL3194	P02766	Transthyretin	85.31%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.08%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.80%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.99%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.86%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.42%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.58%	99.15%

Plants that contains it

• Swartzia laevicarpa

Cross-Links

• PubChem: 85529857
• LOTUS: LTS0039590
• wikiData: Q104193685