(15S)-15-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide

Details

• Internal ID: dee278c9-66fb-4885-bb40-763c7df24dda
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (15S)-15-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
• SMILES (Canonical): CC(CCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H](CCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C38H62N2O13/c1-23(42)13-11-9-7-5-3-2-4-6-8-10-12-14-30(43)39-18-17-24-20-40-27-16-15-25(19-26(24)27)51-38-36(49)34(47)32(45)29(53-38)22-50-37-35(48)33(46)31(44)28(21-41)52-37/h15-16,19-20,23,28-29,31-38,40-42,44-49H,2-14,17-18,21-22H2,1H3,(H,39,43)/t23-,28+,29+,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1
• InChI Key: QVAMYBXJCFOQLK-LGWLFRAVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂N₂O₁₃
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.42519004 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: 2.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.37%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	95.61%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.83%	94.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.81%	85.31%
CHEMBL3401	O75469	Pregnane X receptor	93.73%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	93.65%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.45%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	92.55%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.20%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.90%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	88.48%	93.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	87.08%	95.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.04%	89.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.76%	92.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.72%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	83.17%	98.59%
CHEMBL2535	P11166	Glucose transporter	82.20%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.77%	94.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.02%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.53%	90.71%

Plants that contains it

• Withania somnifera

Cross-Links

• PubChem: 163193073
• LOTUS: LTS0090051
• wikiData: Q105228531