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[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-octanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 3b7ad31f-2310-4a99-baf0-dc1fd1376ca6
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-octanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
SMILES (Canonical) CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)CCCCCCC)O)O)OC6C(C(C(C(O6)C)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]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)CCCCCCC)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O
InChI InChI=1S/C64H112O24/c1-9-12-15-17-19-24-30-35-44(67)84-59-58(88-60-50(73)47(70)45(68)36(4)76-60)55(85-61-51(74)49(72)53(38(6)78-61)82-42(65)33-28-22-16-13-10-2)40(8)80-64(59)86-54-39(7)79-62-52(75)56(54)83-43(66)34-29-25-21-18-20-23-27-32-41(31-26-14-11-3)81-63-57(87-62)48(71)46(69)37(5)77-63/h36-41,45-64,68-75H,9-35H2,1-8H3/t36-,37+,38-,39-,40-,41-,45-,46-,47+,48-,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64-/m0/s1
InChI Key JEMWDSYXQWEUBC-OVRXSPRISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C64H112O24
Molecular Weight 1265.60 g/mol
Exact Mass 1264.75435443 g/mol
Topological Polar Surface Area (TPSA) 333.00 Ų
XlogP 8.80

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-octanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 98.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 95.80% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.07% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.80% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.09% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.95% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.47% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.71% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.58% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.77% 97.25%
CHEMBL1968 P07099 Epoxide hydrolase 1 87.09% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.47% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.38% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.71% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.60% 83.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.30% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.79% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.93% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 83.50% 91.19%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.49% 92.08%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.37% 96.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.77% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.75% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.36% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.25% 95.56%

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 aquatica

Cross-Links

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PubChem 118716655
LOTUS LTS0025595
wikiData Q105126212