5,7-Dimethoxy-2-methyl-2,3-dihydrochromen-4-one

Details

• Internal ID: f1889baa-8663-45e8-bf8f-bcdb8e9ad910
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dimethoxy-2-methyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1CC(=O)C2=C(O1)C=C(C=C2OC)OC
• SMILES (Isomeric): CC1CC(=O)C2=C(O1)C=C(C=C2OC)OC
• InChI: InChI=1S/C12H14O4/c1-7-4-9(13)12-10(15-3)5-8(14-2)6-11(12)16-7/h5-7H,4H2,1-3H3
• InChI Key: GWGQJCWWKYBQJW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.8627	86.27%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6087	60.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9540	95.40%
OATP1B3 inhibitior	+	0.9923	99.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8562	85.62%
P-glycoprotein inhibitior	-	0.9199	91.99%
P-glycoprotein substrate	-	0.9261	92.61%
CYP3A4 substrate	-	0.5444	54.44%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.6841	68.41%
CYP3A4 inhibition	-	0.6150	61.50%
CYP2C9 inhibition	-	0.8239	82.39%
CYP2C19 inhibition	+	0.5700	57.00%
CYP2D6 inhibition	-	0.7984	79.84%
CYP1A2 inhibition	+	0.9754	97.54%
CYP2C8 inhibition	-	0.9358	93.58%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5968	59.68%
Eye corrosion	-	0.9163	91.63%
Eye irritation	+	0.8494	84.94%
Skin irritation	-	0.7927	79.27%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7286	72.86%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5782	57.82%
skin sensitisation	-	0.8502	85.02%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5301	53.01%
Acute Oral Toxicity (c)	III	0.5064	50.64%
Estrogen receptor binding	-	0.6307	63.07%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5400	54.00%
Glucocorticoid receptor binding	-	0.6430	64.30%
Aromatase binding	-	0.6818	68.18%
PPAR gamma	-	0.5996	59.96%
Honey bee toxicity	-	0.8193	81.93%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.7381	73.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.44%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.50%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.78%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.35%	94.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	87.58%	96.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.68%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.71%	97.14%
CHEMBL2581	P07339	Cathepsin D	83.60%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.33%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.10%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.40%	92.94%
CHEMBL2535	P11166	Glucose transporter	80.02%	98.75%

Plants that contains it

• Pogostemon stellatus

Cross-Links

• PubChem: 15674965
• LOTUS: LTS0008802
• wikiData: Q105022341