5-Hydroxy-2,3-dimethyl-7-methoxychromone

Details

• Internal ID: 55c5b992-bab3-4a98-8b7a-dba1e4d03618
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-hydroxy-7-methoxy-2,3-dimethylchromen-4-one
• InChI: InChI=1S/C12H12O4/c1-6-7(2)16-10-5-8(15-3)4-9(13)11(10)12(6)14/h4-5,13H,1-3H3
• InChI Key: PPFAYRZVVNMEOR-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• SCHEMBL28728548
• InChI=1/C12H12O4/c1-6-7(2)16-10-5-8(15-3)4-9(13)11(10)12(6)14/h4-5,13H,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.6613	66.13%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7237	72.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.9931	99.31%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8181	81.81%
P-glycoprotein inhibitior	-	0.8777	87.77%
P-glycoprotein substrate	-	0.9453	94.53%
CYP3A4 substrate	-	0.5332	53.32%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.6586	65.86%
CYP2C9 inhibition	-	0.9427	94.27%
CYP2C19 inhibition	-	0.5570	55.70%
CYP2D6 inhibition	-	0.8684	86.84%
CYP1A2 inhibition	+	0.9717	97.17%
CYP2C8 inhibition	-	0.6622	66.22%
CYP inhibitory promiscuity	+	0.5065	50.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9710	97.10%
Eye irritation	+	0.9468	94.68%
Skin irritation	-	0.7051	70.51%
Skin corrosion	-	0.9897	98.97%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6449	64.49%
Micronuclear	+	0.8259	82.59%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9571	95.71%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5739	57.39%
Acute Oral Toxicity (c)	II	0.5409	54.09%
Estrogen receptor binding	+	0.7448	74.48%
Androgen receptor binding	+	0.6312	63.12%
Thyroid receptor binding	-	0.5888	58.88%
Glucocorticoid receptor binding	+	0.5629	56.29%
Aromatase binding	+	0.6893	68.93%
PPAR gamma	+	0.6189	61.89%
Honey bee toxicity	-	0.9294	92.94%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8938	89.38%

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	96.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.48%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.98%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.51%	93.99%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.32%	99.15%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.67%	89.00%
CHEMBL3194	P02766	Transthyretin	88.39%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	88.15%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.90%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.11%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.04%	99.23%
CHEMBL4208	P20618	Proteasome component C5	83.64%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.29%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.14%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.04%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5325551
• LOTUS: LTS0103336
• wikiData: Q105212864