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[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17R,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-33-[(2S,3R)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

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 3664a8d5-6faf-4fcd-bf6b-fa3ff7fdf4c7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17R,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-33-[(2S,3R)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
SMILES (Canonical) CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)C(C)O)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C(C)O)O)O
SMILES (Isomeric) CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)[C@@H](C)[C@@H](C)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O1)C)O)O)CO)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)OC(=O)[C@@H](C)[C@H](C)O)O)O
InChI InChI=1S/C50H86O23/c1-9-10-16-19-30-20-17-14-12-11-13-15-18-21-32(54)68-43-40(71-47-38(60)37(59)39(28(7)64-47)69-45(61)23(2)25(4)52)29(8)65-50(44(43)70-46(62)24(3)26(5)53)73-42-36(58)34(56)31(22-51)67-49(42)72-41-35(57)33(55)27(6)63-48(41)66-30/h23-31,33-44,47-53,55-60H,9-22H2,1-8H3/t23-,24-,25-,26+,27+,28+,29-,30+,31+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1
InChI Key NONWDJKCKTUZAI-LRKSIUCPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H86O23
Molecular Weight 1055.20 g/mol
Exact Mass 1054.55598899 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP 2.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17R,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-33-[(2S,3R)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

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
CHEMBL2581 P07339 Cathepsin D 99.12% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.87% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.49% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.29% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.00% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.95% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.36% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.67% 92.62%
CHEMBL4072 P07858 Cathepsin B 90.22% 93.67%
CHEMBL5255 O00206 Toll-like receptor 4 88.98% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.89% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.80% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 88.74% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.32% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.02% 94.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.65% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.70% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.22% 90.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.43% 95.50%
CHEMBL220 P22303 Acetylcholinesterase 84.31% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 84.05% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.39% 96.21%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.99% 90.24%
CHEMBL2514 O95665 Neurotensin receptor 2 82.92% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.85% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.70% 96.00%
CHEMBL299 P17252 Protein kinase C alpha 82.65% 98.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.40% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.75% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.60% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.59% 96.90%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.48% 97.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.24% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.17% 83.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.88% 82.50%

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.
Ipomoea orizabensis

Cross-Links

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PubChem 163024619
LOTUS LTS0103290
wikiData Q105182668