Cyercene 2

Details

• Internal ID: 30a73cfa-da80-43af-83c5-db08640d54e4
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-2-one
• InChI: InChI=1S/C14H18O3/c1-5-6-10(2)7-8-12-9-13(16-4)11(3)14(15)17-12/h6-9H,5H2,1-4H3/b8-7+,10-6+
• InChI Key: ZEUIJMZTMKDWAC-IQXTZUCASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• ZEUIJMZTMKDWAC-IQXTZUCASA-
• 136669-17-5
• 2H-Pyran-2-one, 4-methoxy-3-methyl-6-((1E,3E)-3-methyl-1,3-hexadienyl)-
• InChI=1/C14H18O3/c1-5-6-10(2)7-8-12-9-13(16-4)11(3)14(15)17-12/h6-9H,5H2,1-4H3/b8-7+,10-6+

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8986	89.86%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7721	77.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9699	96.99%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6168	61.68%
P-glycoprotein inhibitior	-	0.7840	78.40%
P-glycoprotein substrate	-	0.8418	84.18%
CYP3A4 substrate	-	0.5166	51.66%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.9210	92.10%
CYP2C9 inhibition	-	0.8540	85.40%
CYP2C19 inhibition	+	0.8026	80.26%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	+	0.6870	68.70%
CYP2C8 inhibition	-	0.6673	66.73%
CYP inhibitory promiscuity	+	0.8361	83.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8431	84.31%
Carcinogenicity (trinary)	Non-required	0.6705	67.05%
Eye corrosion	-	0.9232	92.32%
Eye irritation	-	0.6153	61.53%
Skin irritation	-	0.6090	60.90%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4256	42.56%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.7194	71.94%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7536	75.36%
Acute Oral Toxicity (c)	III	0.7261	72.61%
Estrogen receptor binding	+	0.7761	77.61%
Androgen receptor binding	-	0.6026	60.26%
Thyroid receptor binding	-	0.5325	53.25%
Glucocorticoid receptor binding	-	0.5104	51.04%
Aromatase binding	+	0.8195	81.95%
PPAR gamma	+	0.8309	83.09%
Honey bee toxicity	-	0.8859	88.59%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9716	97.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.39%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.28%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.84%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	88.78%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.48%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.21%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.83%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.91%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.50%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.82%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.11%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442290
• LOTUS: LTS0102932
• wikiData: Q104394073