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17-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]octadecanamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ccf63f95-119d-4938-ab85-66cd2e66d092
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 17-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]octadecanamide
SMILES (Canonical) CC(CCCCCCCCCCCCCCCC(=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) CC(CCCCCCCCCCCCCCCC(=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/C40H66N2O13/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/h17-18,21-22,25,30-31,33-40,42-44,46-51H,2-16,19-20,23-24H2,1H3,(H,41,45)
InChI Key RDRLCTWXJMMJDI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66N2O13
Molecular Weight 783.00 g/mol
Exact Mass 782.45649016 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 4.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-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]octadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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 99.86% 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

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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.
Withania somnifera

Cross-Links

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PubChem 76641673
LOTUS LTS0166236
wikiData Q105234415