(2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide

Details

• Internal ID: a3db720b-8b33-4577-a81c-bee772f5d948
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide
• SMILES (Canonical): CC(C)CNC(=O)C=CC=CC(=O)C
• SMILES (Isomeric): CC(C)CNC(=O)/C=C/C=C/C(=O)C
• InChI: InChI=1S/C11H17NO2/c1-9(2)8-12-11(14)7-5-4-6-10(3)13/h4-7,9H,8H2,1-3H3,(H,12,14)/b6-4+,7-5+
• InChI Key: WOZPVGYGEASHHK-YDFGWWAZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₂
• Molecular Weight: 195.26 g/mol
• Exact Mass: 195.125928785 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• (2E,4E)-N-Isobutyl-6-oxo-2,4-heptadieneamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.6735	67.35%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6407	64.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7730	77.30%
P-glycoprotein inhibitior	-	0.9827	98.27%
P-glycoprotein substrate	-	0.8650	86.50%
CYP3A4 substrate	-	0.6344	63.44%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8975	89.75%
CYP3A4 inhibition	-	0.9483	94.83%
CYP2C9 inhibition	-	0.8222	82.22%
CYP2C19 inhibition	-	0.8041	80.41%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.8316	83.16%
CYP2C8 inhibition	-	0.9788	97.88%
CYP inhibitory promiscuity	-	0.8486	84.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5046	50.46%
Carcinogenicity (trinary)	Non-required	0.5372	53.72%
Eye corrosion	+	0.6598	65.98%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6890	68.90%
Skin corrosion	-	0.8808	88.08%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7869	78.69%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8649	86.49%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6020	60.20%
Acute Oral Toxicity (c)	III	0.6432	64.32%
Estrogen receptor binding	-	0.9629	96.29%
Androgen receptor binding	-	0.8567	85.67%
Thyroid receptor binding	-	0.7105	71.05%
Glucocorticoid receptor binding	-	0.9090	90.90%
Aromatase binding	-	0.7354	73.54%
PPAR gamma	-	0.8132	81.32%
Honey bee toxicity	-	0.9312	93.12%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.7703	77.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.92%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.52%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.87%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.05%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.79%	95.71%
CHEMBL4040	P28482	MAP kinase ERK2	82.11%	83.82%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.70%	94.33%

Plants that contains it

• Zanthoxylum ailanthoides

Cross-Links

• PubChem: 25195169
• NPASS: NPC245650
• LOTUS: LTS0115947
• wikiData: Q105309761