N-benzyl-5-oxooctadeca-6,8-dienamide

Details

• Internal ID: 4dfe2418-758e-4b46-80d8-95f1d626c646
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: N-benzyl-5-oxooctadeca-6,8-dienamide
• SMILES (Canonical): CCCCCCCCCC=CC=CC(=O)CCCC(=O)NCC1=CC=CC=C1
• SMILES (Isomeric): CCCCCCCCCC=CC=CC(=O)CCCC(=O)NCC1=CC=CC=C1
• InChI: InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-15-19-24(27)20-16-21-25(28)26-22-23-17-13-12-14-18-23/h10-15,17-19H,2-9,16,20-22H2,1H3,(H,26,28)
• InChI Key: DKMGVACNAAKVRR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₇NO₂
• Molecular Weight: 383.60 g/mol
• Exact Mass: 383.282429423 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.30
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 16

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	-	0.6195	61.95%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6125	61.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8481	84.81%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7586	75.86%
P-glycoprotein inhibitior	+	0.6067	60.67%
P-glycoprotein substrate	-	0.6954	69.54%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8732	87.32%
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	+	0.5554	55.54%
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	-	0.8759	87.59%
Skin irritation	-	0.7935	79.35%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8370	83.70%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9289	92.89%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7648	76.48%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	-	0.5158	51.58%
Androgen receptor binding	-	0.6723	67.23%
Thyroid receptor binding	-	0.5862	58.62%
Glucocorticoid receptor binding	-	0.6929	69.29%
Aromatase binding	-	0.7480	74.80%
PPAR gamma	-	0.5167	51.67%
Honey bee toxicity	-	0.9697	96.97%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
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	99.24%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.15%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.75%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.66%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	94.46%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.52%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.36%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.93%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	89.47%	97.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.88%	96.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.95%	95.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.83%	93.81%

Plants that contains it

• Lepidium meyenii

Cross-Links

• PubChem: 85815809
• LOTUS: LTS0107927
• wikiData: Q104983467