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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-pentyl-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] dodecanoate

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 a5ccf8d6-2687-487d-a1c6-3a03d572cef1
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-pentyl-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] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)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) CCCCCCCCCCCC(=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)CCCCC)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/C63H110O25/c1-9-12-14-15-16-17-20-23-28-32-42(66)83-57-56(88-60-48(72)45(69)44(68)40(33-64)81-60)53(86-59-49(73)47(71)51(36(6)77-59)84-58(75)34(4)11-3)38(8)79-63(57)85-52-37(7)78-62-55(50(52)74)82-41(65)31-27-24-21-18-19-22-26-30-39(29-25-13-10-2)80-61-54(87-62)46(70)43(67)35(5)76-61/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3/t34-,35+,36-,37-,38-,39-,40+,43-,44+,45-,46-,47-,48+,49+,50+,51-,52-,53-,54+,55+,56+,57+,59-,60-,61-,62-,63-/m0/s1
InChI Key CBUHKOQGPBOLBI-VJOUTXDUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H110O25
Molecular Weight 1267.50 g/mol
Exact Mass 1266.73361899 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 7.70

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-pentyl-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] dodecanoate

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 99.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 96.87% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.87% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.76% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 94.65% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.04% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 93.32% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.16% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.51% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.28% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.13% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.64% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.11% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.65% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.33% 92.62%
CHEMBL4072 P07858 Cathepsin B 87.79% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.56% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.42% 90.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.42% 97.29%
CHEMBL237 P41145 Kappa opioid receptor 86.01% 98.10%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.71% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.04% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.83% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 84.65% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 84.65% 98.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.21% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.13% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.88% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.65% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.06% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.03% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.85% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.93% 99.23%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.61% 96.37%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.49% 92.32%
CHEMBL3524 P56524 Histone deacetylase 4 81.30% 92.97%
CHEMBL2514 O95665 Neurotensin receptor 2 81.20% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.35% 96.38%

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 10374193
LOTUS LTS0124467
wikiData Q104170049