4-Methoxy-3,5-dimethyl-6-propan-2-ylpyran-2-one

Details

• Internal ID: 19b34e3f-b21b-4c24-9652-836f257983bc
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3,5-dimethyl-6-propan-2-ylpyran-2-one
• SMILES (Canonical): CC1=C(C(=C(OC1=O)C(C)C)C)OC
• SMILES (Isomeric): CC1=C(C(=C(OC1=O)C(C)C)C)OC
• InChI: InChI=1S/C11H16O3/c1-6(2)9-7(3)10(13-5)8(4)11(12)14-9/h6H,1-5H3
• InChI Key: YVMJSXQLTLADGF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 3
• 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	+	0.9878	98.78%
Caco-2	+	0.5741	57.41%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8583	85.83%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9547	95.47%
OATP1B3 inhibitior	+	0.9870	98.70%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8604	86.04%
P-glycoprotein inhibitior	-	0.8507	85.07%
P-glycoprotein substrate	-	0.9745	97.45%
CYP3A4 substrate	-	0.6160	61.60%
CYP2C9 substrate	-	0.6066	60.66%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.9664	96.64%
CYP2C9 inhibition	-	0.8848	88.48%
CYP2C19 inhibition	-	0.5936	59.36%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	+	0.7663	76.63%
CYP2C8 inhibition	-	0.9730	97.30%
CYP inhibitory promiscuity	-	0.6763	67.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8213	82.13%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	+	0.4673	46.73%
Eye irritation	+	0.5568	55.68%
Skin irritation	-	0.5996	59.96%
Skin corrosion	-	0.9733	97.33%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6687	66.87%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9173	91.73%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5120	51.20%
Acute Oral Toxicity (c)	III	0.7316	73.16%
Estrogen receptor binding	-	0.7151	71.51%
Androgen receptor binding	-	0.7897	78.97%
Thyroid receptor binding	-	0.6056	60.56%
Glucocorticoid receptor binding	-	0.7428	74.28%
Aromatase binding	-	0.6540	65.40%
PPAR gamma	-	0.6596	65.96%
Honey bee toxicity	-	0.8666	86.66%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8248	82.48%

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	89.85%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.66%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.90%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.18%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.08%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.49%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.32%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.24%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.63%	93.65%

Plants that contains it

• Helichrysum zeyheri

Cross-Links

• PubChem: 163031837
• LOTUS: LTS0067617
• wikiData: Q105365623