N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide

Details

• Internal ID: 5f54e5a8-18e8-4d97-80f9-fa2d972a6ae3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
• SMILES (Canonical): CCC(=O)CCC=CCCC=CC=CC(=O)NCC(C)(C)O
• SMILES (Isomeric): CCC(=O)CCC=CCCC=CC=CC(=O)NCC(C)(C)O
• InChI: InChI=1S/C18H29NO3/c1-4-16(20)13-11-9-7-5-6-8-10-12-14-17(21)19-15-18(2,3)22/h7-10,12,14,22H,4-6,11,13,15H2,1-3H3,(H,19,21)
• InChI Key: VBPJOLZEHVDXMU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO₃
• Molecular Weight: 307.40 g/mol
• Exact Mass: 307.21474379 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	+	0.7426	74.26%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8001	80.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8692	86.92%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6886	68.86%
P-glycoprotein inhibitior	-	0.6957	69.57%
P-glycoprotein substrate	-	0.7067	70.67%
CYP3A4 substrate	+	0.5066	50.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8902	89.02%
CYP3A4 inhibition	+	0.5282	52.82%
CYP2C9 inhibition	-	0.7931	79.31%
CYP2C19 inhibition	-	0.8206	82.06%
CYP2D6 inhibition	-	0.8510	85.10%
CYP1A2 inhibition	-	0.8163	81.63%
CYP2C8 inhibition	-	0.7335	73.35%
CYP inhibitory promiscuity	-	0.8504	85.04%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6538	65.38%
Eye corrosion	-	0.9527	95.27%
Eye irritation	-	0.8291	82.91%
Skin irritation	-	0.7884	78.84%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6427	64.27%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.6551	65.51%
skin sensitisation	-	0.8755	87.55%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5897	58.97%
Acute Oral Toxicity (c)	III	0.5859	58.59%
Estrogen receptor binding	-	0.5256	52.56%
Androgen receptor binding	-	0.7531	75.31%
Thyroid receptor binding	+	0.5984	59.84%
Glucocorticoid receptor binding	+	0.5372	53.72%
Aromatase binding	-	0.6157	61.57%
PPAR gamma	+	0.7497	74.97%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7157	71.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.81%	89.34%
CHEMBL2581	P07339	Cathepsin D	92.58%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.37%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.96%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.35%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.58%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.65%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.84%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.07%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.67%	94.33%

Plants that contains it

• Zanthoxylum ailanthoides

Cross-Links

• PubChem: 162920321
• LOTUS: LTS0257024
• wikiData: Q105283400