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[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-propyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate

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 f13cb137-3e26-41fd-a8e8-1ed5ec2462e2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-propyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate
SMILES (Canonical) CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2O)OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI InChI=1S/C59H102O25/c1-9-12-13-14-16-20-24-28-38(62)79-53-52(84-56-44(68)41(65)40(64)36(29-60)77-56)49(82-55-45(69)43(67)47(32(6)73-55)80-54(71)30(4)11-3)34(8)75-59(53)81-48-33(7)74-58-51(46(48)70)78-37(61)27-23-21-18-15-17-19-22-26-35(25-10-2)76-57-50(83-58)42(66)39(63)31(5)72-57/h30-36,39-53,55-60,63-70H,9-29H2,1-8H3/t30-,31+,32-,33-,34-,35-,36+,39-,40+,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51+,52+,53+,55-,56-,57-,58-,59-/m0/s1
InChI Key VYTPDYPOQLIIJK-YEYNAETOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H102O25
Molecular Weight 1211.40 g/mol
Exact Mass 1210.67101874 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-propyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate

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 99.31% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 97.04% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.41% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.87% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.76% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.04% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 93.84% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.34% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 91.76% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.71% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.64% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.42% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.90% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.53% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.22% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.13% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.42% 90.71%
CHEMBL237 P41145 Kappa opioid receptor 85.73% 98.10%
CHEMBL299 P17252 Protein kinase C alpha 85.67% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.50% 97.29%
CHEMBL4072 P07858 Cathepsin B 85.34% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.34% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.04% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.51% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.13% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.72% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.48% 91.19%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.29% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.06% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.17% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.93% 99.23%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.69% 92.32%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.67% 94.66%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.61% 96.37%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.55% 93.04%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.35% 90.08%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.28% 98.46%

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 quamoclit

Cross-Links

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PubChem 10464057
LOTUS LTS0152252
wikiData Q105299335