(6Z,9Z,12Z,15Z,17R)-17-hydroxy-N-[2-[5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadeca-6,9,12,15-tetraenamide

Details

• Internal ID: 87524f56-97ef-4d1d-8374-af69262db7d1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (6Z,9Z,12Z,15Z,17R)-17-hydroxy-N-[2-[5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadeca-6,9,12,15-tetraenamide
• SMILES (Canonical): CC(C=CCC=CCC=CCC=CCCCCC(=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](/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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/C40H58N2O13/c1-25(44)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-32(45)41-20-19-26-22-42-29-18-17-27(21-28(26)29)53-40-38(51)36(49)34(47)31(55-40)24-52-39-37(50)35(48)33(46)30(23-43)54-39/h2-3,6-9,13,15,17-18,21-22,25,30-31,33-40,42-44,46-51H,4-5,10-12,14,16,19-20,23-24H2,1H3,(H,41,45)/b3-2-,8-6-,9-7-,15-13-/t25-,30+,31-,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
• InChI Key: ADWDXCCYYOMYSV-UVQPXTGASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈N₂O₁₃
• Molecular Weight: 774.90 g/mol
• Exact Mass: 774.39388991 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: 1.50

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	99.81%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.85%	99.17%
CHEMBL2581	P07339	Cathepsin D	98.10%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	96.70%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.67%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.15%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.73%	89.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.96%	85.31%
CHEMBL1937	Q92769	Histone deacetylase 2	91.84%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.84%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	90.75%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.48%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.33%	89.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.92%	92.88%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.76%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.13%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.50%	94.33%
CHEMBL4581	P52732	Kinesin-like protein 1	85.91%	93.18%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.28%	92.32%
CHEMBL2535	P11166	Glucose transporter	84.01%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.09%	90.00%
CHEMBL255	P29275	Adenosine A2b receptor	82.03%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.55%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.46%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.00%	97.36%

Plants that contains it

• Withania somnifera

Cross-Links

• PubChem: 162979894
• LOTUS: LTS0081454
• wikiData: Q104909844