Eulicin

Details

• Internal ID: 0142b5df-add0-4a40-a62d-930fbd915323
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-[1-amino-13-(diaminomethylideneamino)-5-hydroxytridecan-4-yl]-9-(diaminomethylideneamino)nonanamide
• SMILES (Canonical): C(CCCCN=C(N)N)CCCC(C(CCCN)NC(=O)CCCCCCCCN=C(N)N)O
• SMILES (Isomeric): C(CCCCN=C(N)N)CCCC(C(CCCN)NC(=O)CCCCCCCCN=C(N)N)O
• InChI: InChI=1S/C24H52N8O2/c25-17-13-14-20(21(33)15-9-5-1-3-7-11-18-30-23(26)27)32-22(34)16-10-6-2-4-8-12-19-31-24(28)29/h20-21,33H,1-19,25H2,(H,32,34)(H4,26,27,30)(H4,28,29,31)
• InChI Key: UIPBKZGYQDPIPY-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₅₂N₈O₂
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.42132293 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 5
• H-Bond Donor: 7
• Rotatable Bonds: 23

Synonyms

• 534-76-9
• N-[1-amino-13-(diaminomethylideneamino)-5-hydroxytridecan-4-yl]-9-(diaminomethylideneamino)nonanamide
• N-(1-amino-13-(diaminomethylideneamino)-5-hydroxytridecan-4-yl)-9-(diaminomethylideneamino)nonanamide
• RefChem:139412
• BRN 1717786
• Nonanamide, N-(1-(3-aminopropyl)-10-guanidino-2-hydroxydecyl)-9-guanidino-
• 4-04-00-02809 (Beilstein Handbook Reference)
• orb3024248
• SCHEMBL6366112
• SCHEMBL29884197
• DTXSID40968059
• CHEBI:216292
• HY-N14217
• TN10673
• Nonanamide, 9-((aminoiminomethyl)amino)-N-(10-((aminoiminomethyl)amino)-1-(3-aminopropyl)-2-hydroxydecyl)-
• N-[1-(3-aminopropyl)-10-guanidino-2-hydroxy-decyl]-9-guanidino-nonanamide
• 9-(Guanidino)-N-[10-(guanidino)-1-(3-aminopropyl)-2-hydroxydecyl]nonanamide
• N-(1-Amino-13-carbamimidamido-5-hydroxytridecan-4-yl)-9-carbamimidamidononanimidic acid
• N-[1-Amino-13-(carbamimidoylamino)-5-hydroxytridecan-4-yl]-9-(carbamimidoylamino)nonanimidic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8951	89.51%
Caco-2	-	0.8610	86.10%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7827	78.27%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8658	86.58%
P-glycoprotein inhibitior	-	0.4895	48.95%
P-glycoprotein substrate	-	0.5141	51.41%
CYP3A4 substrate	-	0.5106	51.06%
CYP2C9 substrate	-	0.8134	81.34%
CYP2D6 substrate	-	0.7170	71.70%
CYP3A4 inhibition	-	0.9212	92.12%
CYP2C9 inhibition	-	0.8324	83.24%
CYP2C19 inhibition	-	0.7823	78.23%
CYP2D6 inhibition	-	0.8798	87.98%
CYP1A2 inhibition	-	0.8166	81.66%
CYP2C8 inhibition	-	0.9306	93.06%
CYP inhibitory promiscuity	-	0.9752	97.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.8864	88.64%
Skin irritation	-	0.7560	75.60%
Skin corrosion	-	0.9016	90.16%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6137	61.37%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.7841	78.41%
skin sensitisation	-	0.8932	89.32%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6192	61.92%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5798	57.98%
Acute Oral Toxicity (c)	III	0.5737	57.37%
Estrogen receptor binding	-	0.5565	55.65%
Androgen receptor binding	-	0.7811	78.11%
Thyroid receptor binding	+	0.6345	63.45%
Glucocorticoid receptor binding	-	0.5121	51.21%
Aromatase binding	+	0.5374	53.74%
PPAR gamma	+	0.6016	60.16%
Honey bee toxicity	-	0.8848	88.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5476	54.76%
Fish aquatic toxicity	-	0.9809	98.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.94%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.10%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.04%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	91.21%	89.63%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.17%	98.05%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.75%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	88.45%	87.16%
CHEMBL2973	O75116	Rho-associated protein kinase 2	86.86%	96.73%
CHEMBL4581	P52732	Kinesin-like protein 1	86.46%	93.18%
CHEMBL1255126	O15151	Protein Mdm4	86.10%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.03%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.74%	97.21%
CHEMBL204	P00734	Thrombin	85.56%	96.01%
CHEMBL299	P17252	Protein kinase C alpha	84.83%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.17%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.98%	82.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.27%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	83.26%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.40%	96.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.30%	82.69%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.74%	96.28%
CHEMBL1829	O15379	Histone deacetylase 3	80.72%	95.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.67%	92.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10804
• LOTUS: LTS0087607
• wikiData: Q77499221