14-hydroxy-N-[2-[5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
Internal ID | 0778ba10-c1fc-4dfb-9837-f2df0a2ca0c4 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | 14-hydroxy-N-[2-[5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide |
SMILES (Canonical) | CCC(CCCCCCCCCCCCC(=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) | CCC(CCCCCCCCCCCCC(=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 |
InChI | InChI=1S/C38H62N2O13/c1-2-24(42)13-11-9-7-5-3-4-6-8-10-12-14-30(43)39-18-17-23-20-40-27-16-15-25(19-26(23)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/h15-16,19-20,24,28-29,31-38,40-42,44-49H,2-14,17-18,21-22H2,1H3,(H,39,43) |
InChI Key | RTGZQVQPBBBFOC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
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 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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 | 99.84% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.94% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.01% | 99.17% |
CHEMBL220 | P22303 | Acetylcholinesterase | 96.97% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.09% | 97.09% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.89% | 94.75% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 92.88% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.85% | 94.73% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.63% | 93.18% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.48% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.86% | 96.00% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.97% | 89.62% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.59% | 94.80% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.55% | 92.88% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 87.16% | 97.79% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 86.65% | 98.59% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.51% | 85.31% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.15% | 99.23% |
CHEMBL2535 | P11166 | Glucose transporter | 83.49% | 98.75% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.63% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.14% | 94.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.90% | 90.17% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Withania somnifera |
PubChem | 76641671 |
LOTUS | LTS0198690 |
wikiData | Q105245137 |