3-hydroxy-4-methoxy-2-methyl-7-prop-1-enyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

Details

• Internal ID: c1ddaf38-10bf-46a9-b075-11b4966283cc
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3-hydroxy-4-methoxy-2-methyl-7-prop-1-enyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
• InChI: InChI=1S/C13H16O5/c1-4-5-8-6-9-10(13(15)18-8)12(16-3)11(14)7(2)17-9/h4-7,11-12,14H,1-3H3
• InChI Key: XIDPIFZLSYYVFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.50
• 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	+	0.9731	97.31%
Caco-2	+	0.5547	55.47%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6251	62.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8708	87.08%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9033	90.33%
P-glycoprotein inhibitior	-	0.8193	81.93%
P-glycoprotein substrate	-	0.7643	76.43%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6162	61.62%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	-	0.6979	69.79%
CYP2C9 inhibition	-	0.9848	98.48%
CYP2C19 inhibition	-	0.7896	78.96%
CYP2D6 inhibition	-	0.8550	85.50%
CYP1A2 inhibition	-	0.6664	66.64%
CYP2C8 inhibition	-	0.8737	87.37%
CYP inhibitory promiscuity	-	0.5682	56.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.6206	62.06%
Eye corrosion	-	0.9648	96.48%
Eye irritation	-	0.6653	66.53%
Skin irritation	-	0.6339	63.39%
Skin corrosion	-	0.9796	97.96%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5342	53.42%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8605	86.05%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7919	79.19%
Acute Oral Toxicity (c)	II	0.7472	74.72%
Estrogen receptor binding	-	0.5438	54.38%
Androgen receptor binding	-	0.5223	52.23%
Thyroid receptor binding	-	0.7678	76.78%
Glucocorticoid receptor binding	-	0.6654	66.54%
Aromatase binding	-	0.6953	69.53%
PPAR gamma	+	0.7536	75.36%
Honey bee toxicity	-	0.7937	79.37%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9136	91.36%

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	95.14%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.15%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.06%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.52%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.53%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.21%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.50%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.32%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.12%	96.00%
CHEMBL2535	P11166	Glucose transporter	83.11%	98.75%
CHEMBL3194	P02766	Transthyretin	82.33%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85256345
• LOTUS: LTS0254736
• wikiData: Q104201009