3,5-Dimethoxy-2-methyl-pyran-4-one

Details

• Internal ID: 7f128fba-5243-46a4-9095-0007992d0c58
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3,5-dimethoxy-2-methylpyran-4-one
• SMILES (Canonical): CC1=C(C(=O)C(=CO1)OC)OC
• SMILES (Isomeric): CC1=C(C(=O)C(=CO1)OC)OC
• InChI: InChI=1S/C8H10O4/c1-5-8(11-3)7(9)6(10-2)4-12-5/h4H,1-3H3
• InChI Key: JZYZONUPRTWCMF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₄
• Molecular Weight: 170.16 g/mol
• Exact Mass: 170.05790880 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Zanthopyranone
• 3,5-DIMETHOXY-2-METHYLPYRAN-4-ONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9734	97.34%
Caco-2	-	0.5175	51.75%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7617	76.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9690	96.90%
OATP1B3 inhibitior	+	0.9913	99.13%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8959	89.59%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.9879	98.79%
CYP3A4 substrate	-	0.6142	61.42%
CYP2C9 substrate	-	0.8233	82.33%
CYP2D6 substrate	-	0.8412	84.12%
CYP3A4 inhibition	-	0.8294	82.94%
CYP2C9 inhibition	-	0.9893	98.93%
CYP2C19 inhibition	+	0.5191	51.91%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	+	0.8011	80.11%
CYP2C8 inhibition	-	0.9130	91.30%
CYP inhibitory promiscuity	-	0.5343	53.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6478	64.78%
Eye corrosion	+	0.4525	45.25%
Eye irritation	+	0.9432	94.32%
Skin irritation	-	0.6344	63.44%
Skin corrosion	-	0.9740	97.40%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6525	65.25%
Micronuclear	+	0.6259	62.59%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8913	89.13%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6694	66.94%
Acute Oral Toxicity (c)	II	0.4760	47.60%
Estrogen receptor binding	-	0.9412	94.12%
Androgen receptor binding	-	0.7310	73.10%
Thyroid receptor binding	-	0.7782	77.82%
Glucocorticoid receptor binding	-	0.9573	95.73%
Aromatase binding	-	0.8344	83.44%
PPAR gamma	-	0.9154	91.54%
Honey bee toxicity	-	0.8868	88.68%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.3975	39.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.39%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.77%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.10%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.97%	91.11%

Plants that contains it

• Acronychia pedunculata
• Agave deserti
• Aglaia silvestris
• Asclepias subulata
• Celastrus monospermus
• Conium maculatum
• Eutrochium purpureum
• Hibiscus tilliaceus
• Hortonia floribunda
• Hosta sieboldiana
• Inula salsoloides
• Jacobaea cannabifolia
• Lepidaploa lilacina
• Morinda coreia
• Passiflora morifolia
• Solanum spirale
• Sophora leachiana
• Zanthoxylum simulans

Cross-Links

• PubChem: 10419590
• NPASS: NPC279921
• LOTUS: LTS0042039
• wikiData: Q105137732