[16-[[(2S)-4-amino-2-hydroxybutyl]-(3-aminopropyl)amino]-16-oxohexadecyl] (1'S,2S,7S)-2-ethyl-6'-[(4R)-4-hydroxypentyl]spiro[5,6-dihydro-2H-oxepine-7,10'-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene]-5'-carboxylate

Details

• Internal ID: 44352244-deab-4cf3-ae63-bb02c236ab53
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: [16-[[(2S)-4-amino-2-hydroxybutyl]-(3-aminopropyl)amino]-16-oxohexadecyl] (1'S,2S,7S)-2-ethyl-6'-[(4R)-4-hydroxypentyl]spiro[5,6-dihydro-2H-oxepine-7,10'-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene]-5'-carboxylate
• SMILES (Canonical): CCC1C=CCCC2(O1)CC3CCC4=C(C(=NC(=N2)N34)CCCC(C)O)C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CC(CCN)O
• SMILES (Isomeric): CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CCC4=C(C(=NC(=N2)N34)CCC[C@@H](C)O)C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@H](CCN)O
• InChI: InChI=1S/C45H78N6O6/c1-3-38-22-16-17-28-45(57-38)33-36-25-26-40-42(39(23-19-21-35(2)52)48-44(49-45)51(36)40)43(55)56-32-18-14-12-10-8-6-4-5-7-9-11-13-15-24-41(54)50(31-20-29-46)34-37(53)27-30-47/h16,22,35-38,52-53H,3-15,17-21,23-34,46-47H2,1-2H3/t35-,36+,37+,38+,45+/m1/s1
• InChI Key: HZANQAKCFSEOOX-DIMMNCSOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₈N₆O₆
• Molecular Weight: 799.10 g/mol
• Exact Mass: 798.59828423 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 7.20
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8472	84.72%
Caco-2	-	0.8479	84.79%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4468	44.68%
OATP2B1 inhibitior	-	0.5788	57.88%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8408	84.08%
P-glycoprotein inhibitior	+	0.7392	73.92%
P-glycoprotein substrate	+	0.7934	79.34%
CYP3A4 substrate	+	0.7447	74.47%
CYP2C9 substrate	+	0.6026	60.26%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	+	0.8142	81.42%
CYP2C9 inhibition	-	0.7330	73.30%
CYP2C19 inhibition	-	0.7127	71.27%
CYP2D6 inhibition	-	0.8686	86.86%
CYP1A2 inhibition	-	0.7959	79.59%
CYP2C8 inhibition	+	0.7058	70.58%
CYP inhibitory promiscuity	-	0.7985	79.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5963	59.63%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.9053	90.53%
Skin irritation	-	0.7599	75.99%
Skin corrosion	-	0.9102	91.02%
Ames mutagenesis	-	0.5528	55.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6316	63.16%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8286	82.86%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8926	89.26%
Acute Oral Toxicity (c)	III	0.5523	55.23%
Estrogen receptor binding	+	0.7560	75.60%
Androgen receptor binding	+	0.7545	75.45%
Thyroid receptor binding	+	0.5257	52.57%
Glucocorticoid receptor binding	+	0.6260	62.60%
Aromatase binding	+	0.6149	61.49%
PPAR gamma	+	0.6312	63.12%
Honey bee toxicity	-	0.7322	73.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5676	56.76%
Fish aquatic toxicity	+	0.8970	89.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.91%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.60%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.09%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.91%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.15%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.03%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.59%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.75%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.39%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.35%	98.05%
CHEMBL2885	P07451	Carbonic anhydrase III	89.08%	87.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.04%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.03%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.60%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.91%	95.71%
CHEMBL2581	P07339	Cathepsin D	86.42%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.27%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.00%	96.90%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.32%	94.66%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.20%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.03%	93.56%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	84.98%	99.00%
CHEMBL202	P00374	Dihydrofolate reductase	83.67%	89.92%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.53%	98.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.29%	91.65%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.09%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.89%	94.33%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.13%	80.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.84%	82.69%
CHEMBL2514	O95665	Neurotensin receptor 2	81.13%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	80.65%	94.73%

Plants that contains it

• Angelica acutiloba

Cross-Links

• PubChem: 101374728
• LOTUS: LTS0063323
• wikiData: Q105232599