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2-[(16S)-16-[(2R,3R,4S,5R)-2-acetyloxy-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyhexanoyl]oxyheptadecyl]-6-hydroxybenzoic acid

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 b58a9b44-e993-4f77-bb11-17942038fb57
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-[(16S)-16-[(2R,3R,4S,5R)-2-acetyloxy-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyhexanoyl]oxyheptadecyl]-6-hydroxybenzoic acid
SMILES (Canonical) CC(CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O)OC(=O)C(C(C(C(CO)OC2C(C(C(C(O2)CO)O)O)OC(=O)C)O)O)OC(=O)C
SMILES (Isomeric) C[C@@H](CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O)OC(=O)[C@@H]([C@@H]([C@@H]([C@@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C)O)O)OC(=O)C
InChI InChI=1S/C40H64O17/c1-24(18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-27-20-17-21-28(45)31(27)38(50)51)53-39(52)36(54-25(2)43)34(48)32(46)29(22-41)56-40-37(55-26(3)44)35(49)33(47)30(23-42)57-40/h17,20-21,24,29-30,32-37,40-42,45-49H,4-16,18-19,22-23H2,1-3H3,(H,50,51)/t24-,29+,30+,32+,33+,34+,35-,36+,37+,40+/m0/s1
InChI Key SANKFKFXZIBMQR-QUJPEQMRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O17
Molecular Weight 816.90 g/mol
Exact Mass 816.41435057 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 5.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(16S)-16-[(2R,3R,4S,5R)-2-acetyloxy-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyhexanoyl]oxyheptadecyl]-6-hydroxybenzoic acid

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 96.65% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 93.23% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.24% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.53% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.16% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.61% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.91% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.82% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.68% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.94% 94.45%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.75% 96.37%
CHEMBL5028 O14672 ADAM10 81.30% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.19% 89.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.59% 96.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.23% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.22% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.03% 91.24%

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.
There are no matching plants.

Cross-Links

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PubChem 163000410
LOTUS LTS0172949
wikiData Q105248981