(Z)-N-benzyl-9-oxooctadec-12-enamide

Details

• Internal ID: 1cca0d59-e1fd-4601-b6fe-6df9b017ebb1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (Z)-N-benzyl-9-oxooctadec-12-enamide
• SMILES (Canonical): CCCCCC=CCCC(=O)CCCCCCCC(=O)NCC1=CC=CC=C1
• SMILES (Isomeric): CCCCC/C=C\CCC(=O)CCCCCCCC(=O)NCC1=CC=CC=C1
• InChI: InChI=1S/C25H39NO2/c1-2-3-4-5-6-8-14-19-24(27)20-15-9-7-10-16-21-25(28)26-22-23-17-12-11-13-18-23/h6,8,11-13,17-18H,2-5,7,9-10,14-16,19-22H2,1H3,(H,26,28)/b8-6-
• InChI Key: NAPLCBOQGUNIRA-VURMDHGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₉NO₂
• Molecular Weight: 385.60 g/mol
• Exact Mass: 385.298079487 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.52
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	-	0.7016	70.16%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6125	61.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8127	81.27%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8144	81.44%
P-glycoprotein inhibitior	+	0.5817	58.17%
P-glycoprotein substrate	-	0.6874	68.74%
CYP3A4 substrate	-	0.5189	51.89%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	+	0.5935	59.35%
CYP2C9 inhibition	-	0.5579	55.79%
CYP2C19 inhibition	+	0.6376	63.76%
CYP2D6 inhibition	-	0.5516	55.16%
CYP1A2 inhibition	+	0.6859	68.59%
CYP2C8 inhibition	+	0.4660	46.60%
CYP inhibitory promiscuity	-	0.5166	51.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7316	73.16%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8524	85.24%
Skin irritation	-	0.7935	79.35%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7592	75.92%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9289	92.89%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7751	77.51%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	+	0.7447	74.47%
Androgen receptor binding	-	0.7321	73.21%
Thyroid receptor binding	+	0.5982	59.82%
Glucocorticoid receptor binding	-	0.6438	64.38%
Aromatase binding	-	0.5274	52.74%
PPAR gamma	-	0.5345	53.45%
Honey bee toxicity	-	0.9766	97.66%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.8901	89.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.35%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.62%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	98.22%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.88%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	92.19%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.32%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.78%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.62%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	88.96%	89.63%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.67%	95.50%
CHEMBL240	Q12809	HERG	87.86%	89.76%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.64%	96.67%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.79%	93.81%

Plants that contains it

• Lepidium meyenii

Cross-Links

• PubChem: 21579710
• LOTUS: LTS0173177
• wikiData: Q105176458