Lanyuamide Ii

Details

• Internal ID: 63e48dde-28e2-4aa9-a68e-ee921e474cdf
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
• SMILES (Canonical): CCC(=O)CCC=CCCC=CC=CC(=O)NCC(C)C
• SMILES (Isomeric): CCC(=O)CC/C=C\CC/C=C/C=C/C(=O)NCC(C)C
• InChI: InChI=1S/C18H29NO2/c1-4-17(20)13-11-9-7-5-6-8-10-12-14-18(21)19-15-16(2)3/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,19,21)/b9-7-,10-8+,14-12+
• InChI Key: FUSIHPXPVQSRQH-RLMPMMINSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO₂
• Molecular Weight: 291.40 g/mol
• Exact Mass: 291.219829168 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• CHEMBL480492

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8317	83.17%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5916	59.16%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8898	88.98%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6942	69.42%
P-glycoprotein inhibitior	-	0.6361	63.61%
P-glycoprotein substrate	-	0.7302	73.02%
CYP3A4 substrate	-	0.5440	54.40%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8925	89.25%
CYP3A4 inhibition	-	0.8517	85.17%
CYP2C9 inhibition	-	0.7208	72.08%
CYP2C19 inhibition	-	0.7562	75.62%
CYP2D6 inhibition	-	0.9077	90.77%
CYP1A2 inhibition	-	0.5999	59.99%
CYP2C8 inhibition	-	0.8868	88.68%
CYP inhibitory promiscuity	-	0.7776	77.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6434	64.34%
Eye corrosion	-	0.7933	79.33%
Eye irritation	-	0.7931	79.31%
Skin irritation	-	0.7670	76.70%
Skin corrosion	-	0.9046	90.46%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7853	78.53%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8596	85.96%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7778	77.78%
Acute Oral Toxicity (c)	III	0.6616	66.16%
Estrogen receptor binding	-	0.7663	76.63%
Androgen receptor binding	-	0.7930	79.30%
Thyroid receptor binding	+	0.6079	60.79%
Glucocorticoid receptor binding	-	0.5713	57.13%
Aromatase binding	-	0.6678	66.78%
PPAR gamma	+	0.7315	73.15%
Honey bee toxicity	-	0.9403	94.03%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6953	69.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.94%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.45%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.65%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.81%	95.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.28%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.50%	96.38%
CHEMBL3401	O75469	Pregnane X receptor	83.06%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.77%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.93%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.89%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.60%	91.11%

Plants that contains it

• Zanthoxylum integrifoliolum

Cross-Links

• PubChem: 5318940
• NPASS: NPC6795
• LOTUS: LTS0265266
• wikiData: Q105001979