Nocapyrone I

Details

• Internal ID: 67447638-56c1-443b-887c-af2f75c518c0
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(E)-but-2-en-2-yl]-3-propylpyran-2-one
• SMILES (Canonical): CCCC1=CC=C(OC1=O)C(=CC)C
• SMILES (Isomeric): CCCC1=CC=C(OC1=O)/C(=C/C)/C
• InChI: InChI=1S/C12H16O2/c1-4-6-10-7-8-11(9(3)5-2)14-12(10)13/h5,7-8H,4,6H2,1-3H3/b9-5+
• InChI Key: DNKFPTMHUAGHPS-WEVVVXLNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEBI:189320
• 6-[(E)-but-2-en-2-yl]-3-propylpyran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.9334	93.34%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7101	71.01%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.8746	87.46%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8682	86.82%
P-glycoprotein inhibitior	-	0.9630	96.30%
P-glycoprotein substrate	-	0.8576	85.76%
CYP3A4 substrate	-	0.6485	64.85%
CYP2C9 substrate	-	0.6273	62.73%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.8200	82.00%
CYP2C9 inhibition	-	0.6232	62.32%
CYP2C19 inhibition	+	0.6475	64.75%
CYP2D6 inhibition	-	0.8503	85.03%
CYP1A2 inhibition	+	0.7500	75.00%
CYP2C8 inhibition	-	0.7281	72.81%
CYP inhibitory promiscuity	+	0.6922	69.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5417	54.17%
Eye corrosion	-	0.9180	91.80%
Eye irritation	+	0.5335	53.35%
Skin irritation	-	0.5761	57.61%
Skin corrosion	-	0.9324	93.24%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5360	53.60%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.7231	72.31%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6826	68.26%
Acute Oral Toxicity (c)	III	0.6977	69.77%
Estrogen receptor binding	-	0.7340	73.40%
Androgen receptor binding	-	0.6011	60.11%
Thyroid receptor binding	-	0.7601	76.01%
Glucocorticoid receptor binding	-	0.7292	72.92%
Aromatase binding	-	0.5955	59.55%
PPAR gamma	-	0.7333	73.33%
Honey bee toxicity	-	0.9037	90.37%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9497	94.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.06%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.20%	89.34%
CHEMBL2039	P27338	Monoamine oxidase B	93.17%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.81%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.77%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.07%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	85.94%	83.82%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.76%	93.65%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.48%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.44%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.33%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.11%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.59%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.51%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71604595
• LOTUS: LTS0231333
• wikiData: Q77370599