N-(2-methylpropyl)-12-oxododeca-2,4,8,10-tetraenamide

Details

• Internal ID: 829d78c7-35f5-4e7a-a1fb-626c0694c613
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-(2-methylpropyl)-12-oxododeca-2,4,8,10-tetraenamide
• SMILES (Canonical): CC(C)CNC(=O)C=CC=CCCC=CC=CC=O
• SMILES (Isomeric): CC(C)CNC(=O)C=CC=CCCC=CC=CC=O
• InChI: InChI=1S/C16H23NO2/c1-15(2)14-17-16(19)12-10-8-6-4-3-5-7-9-11-13-18/h5-13,15H,3-4,14H2,1-2H3,(H,17,19)
• InChI Key: LOKIZXMMTFRUNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₂
• Molecular Weight: 261.36 g/mol
• Exact Mass: 261.172878976 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.8776	87.76%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5641	56.41%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.9016	90.16%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6334	63.34%
P-glycoprotein inhibitior	-	0.8005	80.05%
P-glycoprotein substrate	-	0.8084	80.84%
CYP3A4 substrate	-	0.5701	57.01%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8891	88.91%
CYP3A4 inhibition	-	0.9791	97.91%
CYP2C9 inhibition	-	0.7936	79.36%
CYP2C19 inhibition	-	0.8385	83.85%
CYP2D6 inhibition	-	0.9753	97.53%
CYP1A2 inhibition	-	0.8649	86.49%
CYP2C8 inhibition	-	0.9512	95.12%
CYP inhibitory promiscuity	-	0.9400	94.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5057	50.57%
Carcinogenicity (trinary)	Non-required	0.5788	57.88%
Eye corrosion	+	0.7323	73.23%
Eye irritation	-	0.8650	86.50%
Skin irritation	-	0.6611	66.11%
Skin corrosion	-	0.8465	84.65%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3799	37.99%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8349	83.49%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6586	65.86%
Acute Oral Toxicity (c)	III	0.6598	65.98%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6683	66.83%
Thyroid receptor binding	+	0.5684	56.84%
Glucocorticoid receptor binding	-	0.6553	65.53%
Aromatase binding	+	0.6044	60.44%
PPAR gamma	+	0.5860	58.60%
Honey bee toxicity	-	0.9473	94.73%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.7313	73.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.50%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.92%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.32%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	85.12%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.57%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.83%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.36%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.87%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.79%	97.47%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.33%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.02%	91.11%

Plants that contains it

• Zanthoxylum integrifoliolum

Cross-Links

• PubChem: 163030837
• LOTUS: LTS0006210
• wikiData: Q104667892