N-(2-methylpropyl)dec-2-en-4,6,8-triynamide

Details

• Internal ID: 66f59ff5-3fd9-492f-8ebd-d9e9b2b587ce
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-(2-methylpropyl)dec-2-en-4,6,8-triynamide
• SMILES (Canonical): CC#CC#CC#CC=CC(=O)NCC(C)C
• SMILES (Isomeric): CC#CC#CC#CC=CC(=O)NCC(C)C
• InChI: InChI=1S/C14H15NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,12H2,1-3H3,(H,15,16)
• InChI Key: CLOIUPDCVZLNQJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO
• Molecular Weight: 213.27 g/mol
• Exact Mass: 213.115364102 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	-	0.6968	69.68%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4321	43.21%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9257	92.57%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8321	83.21%
P-glycoprotein inhibitior	-	0.8943	89.43%
P-glycoprotein substrate	-	0.8054	80.54%
CYP3A4 substrate	-	0.5603	56.03%
CYP2C9 substrate	-	0.8131	81.31%
CYP2D6 substrate	-	0.8812	88.12%
CYP3A4 inhibition	-	0.9647	96.47%
CYP2C9 inhibition	-	0.8334	83.34%
CYP2C19 inhibition	-	0.8384	83.84%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.7411	74.11%
CYP2C8 inhibition	-	0.9614	96.14%
CYP inhibitory promiscuity	-	0.7985	79.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.4431	44.31%
Eye corrosion	+	0.8129	81.29%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.6922	69.22%
Skin corrosion	-	0.7990	79.90%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6541	65.41%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	-	0.8530	85.30%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4679	46.79%
Acute Oral Toxicity (c)	III	0.6896	68.96%
Estrogen receptor binding	-	0.6859	68.59%
Androgen receptor binding	-	0.6623	66.23%
Thyroid receptor binding	-	0.5389	53.89%
Glucocorticoid receptor binding	-	0.6538	65.38%
Aromatase binding	+	0.5280	52.80%
PPAR gamma	-	0.7395	73.95%
Honey bee toxicity	-	0.8945	89.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.6009	60.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.16%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	87.50%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.77%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.09%	97.29%
CHEMBL226	P30542	Adenosine A1 receptor	84.93%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	83.84%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	83.36%	83.82%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.44%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.21%	94.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.96%	83.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.73%	96.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.71%	80.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.58%	99.17%

Plants that contains it

• Achillea ptarmica
• Achillea spinulifolia
• Anacyclus pyrethrum
• Psorospermum febrifugum

Cross-Links

• PubChem: 162925459
• LOTUS: LTS0267303
• wikiData: Q105234849