N-(2-methylpropyl)undeca-2,7,9-trienamide

Details

• Internal ID: 0719e549-5266-4880-8607-4c506ecb29e6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-(2-methylpropyl)undeca-2,7,9-trienamide
• SMILES (Canonical): CC=CC=CCCCC=CC(=O)NCC(C)C
• SMILES (Isomeric): CC=CC=CCCCC=CC(=O)NCC(C)C
• InChI: InChI=1S/C15H25NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h4-7,11-12,14H,8-10,13H2,1-3H3,(H,16,17)
• InChI Key: RRGACHGVTJJFEN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅NO
• Molecular Weight: 235.36 g/mol
• Exact Mass: 235.193614421 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.7362	73.62%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4048	40.48%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8559	85.59%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5961	59.61%
P-glycoprotein inhibitior	-	0.8362	83.62%
P-glycoprotein substrate	-	0.7467	74.67%
CYP3A4 substrate	-	0.5418	54.18%
CYP2C9 substrate	-	0.6146	61.46%
CYP2D6 substrate	-	0.8935	89.35%
CYP3A4 inhibition	-	0.9618	96.18%
CYP2C9 inhibition	-	0.8402	84.02%
CYP2C19 inhibition	-	0.8362	83.62%
CYP2D6 inhibition	-	0.9582	95.82%
CYP1A2 inhibition	-	0.7161	71.61%
CYP2C8 inhibition	-	0.9357	93.57%
CYP inhibitory promiscuity	-	0.7809	78.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.5272	52.72%
Eye corrosion	+	0.7227	72.27%
Eye irritation	-	0.7737	77.37%
Skin irritation	-	0.6934	69.34%
Skin corrosion	-	0.8417	84.17%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4852	48.52%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8231	82.31%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6550	65.50%
Acute Oral Toxicity (c)	III	0.7261	72.61%
Estrogen receptor binding	-	0.7855	78.55%
Androgen receptor binding	-	0.6175	61.75%
Thyroid receptor binding	+	0.6620	66.20%
Glucocorticoid receptor binding	-	0.7227	72.27%
Aromatase binding	-	0.6454	64.54%
PPAR gamma	-	0.5598	55.98%
Honey bee toxicity	-	0.9587	95.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.7302	73.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.77%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.84%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.72%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.49%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.29%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.15%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.77%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.37%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.20%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	81.77%	83.82%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.62%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.38%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	81.18%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.39%	94.45%

Plants that contains it

• Blainvillea acmella

Cross-Links

• PubChem: 73737618
• LOTUS: LTS0046246
• wikiData: Q105244009