6-[1-(2,3-Dimethyloxiran-2-yl)prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one

Details

• Internal ID: e0d9a9af-3787-4cd9-8188-4c09eb79978c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[1-(2,3-dimethyloxiran-2-yl)prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
• SMILES (Canonical): CC1C(O1)(C)C=C(C)C2=CC(=C(C(=O)O2)C)OC
• SMILES (Isomeric): CC1C(O1)(C)C=C(C)C2=CC(=C(C(=O)O2)C)OC
• InChI: InChI=1S/C14H18O4/c1-8(7-14(4)10(3)18-14)11-6-12(16-5)9(2)13(15)17-11/h6-7,10H,1-5H3
• InChI Key: DDPXVYKYOAZVRL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9796	97.96%
Caco-2	+	0.6181	61.81%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7377	73.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8940	89.40%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6439	64.39%
P-glycoprotein inhibitior	-	0.6949	69.49%
P-glycoprotein substrate	-	0.8428	84.28%
CYP3A4 substrate	+	0.5787	57.87%
CYP2C9 substrate	-	0.6491	64.91%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.7007	70.07%
CYP2C9 inhibition	-	0.9008	90.08%
CYP2C19 inhibition	+	0.7572	75.72%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	-	0.5594	55.94%
CYP2C8 inhibition	-	0.6023	60.23%
CYP inhibitory promiscuity	+	0.5962	59.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8184	81.84%
Carcinogenicity (trinary)	Non-required	0.4695	46.95%
Eye corrosion	-	0.9486	94.86%
Eye irritation	-	0.6500	65.00%
Skin irritation	-	0.6559	65.59%
Skin corrosion	-	0.9721	97.21%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5088	50.88%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7117	71.17%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7913	79.13%
Acute Oral Toxicity (c)	III	0.4689	46.89%
Estrogen receptor binding	+	0.6895	68.95%
Androgen receptor binding	+	0.5570	55.70%
Thyroid receptor binding	-	0.5600	56.00%
Glucocorticoid receptor binding	-	0.4894	48.94%
Aromatase binding	+	0.6911	69.11%
PPAR gamma	+	0.7806	78.06%
Honey bee toxicity	-	0.6945	69.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9326	93.26%

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	96.98%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.78%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.05%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.81%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.41%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.33%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.13%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.41%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.41%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.63%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.97%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.08%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73804517
• LOTUS: LTS0105668
• wikiData: Q104976694