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methyl (3S,11S)-11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxytetradecanoate

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 294a336a-cc13-4618-b1e3-3ee615a3864b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name methyl (3S,11S)-11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxytetradecanoate
SMILES (Canonical) CCCC(CCCCCCCC(CC(=O)OC)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)OC(=O)C(C)C(C)OC(=O)C(C)C(C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)OC(=O)C(C)CC)O
SMILES (Isomeric) CCC[C@@H](CCCCCCC[C@@H](CC(=O)OC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)OC(=O)[C@@H](C)CC)O
InChI InChI=1S/C60H104O31/c1-12-19-34(21-18-16-14-15-17-20-33(63)22-37(64)78-11)84-59-51(43(70)40(67)36(86-59)24-79-56-46(73)44(71)48(31(9)82-56)87-55(77)27(5)29(7)80-54(76)26(4)28(6)62)91-60-52(42(69)39(66)35(23-61)85-60)90-58-47(74)50(88-53(75)25(3)13-2)49(32(10)83-58)89-57-45(72)41(68)38(65)30(8)81-57/h25-36,38-52,56-63,65-74H,12-24H2,1-11H3/t25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48-,49-,50-,51+,52+,56+,57-,58-,59+,60-/m0/s1
InChI Key GDMDHFFUORQCKG-LEENCBIHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H104O31
Molecular Weight 1321.40 g/mol
Exact Mass 1320.6561565 g/mol
Topological Polar Surface Area (TPSA) 461.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (3S,11S)-11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxytetradecanoate

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 98.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.26% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.86% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.25% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 91.96% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.54% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.49% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.75% 98.75%
CHEMBL299 P17252 Protein kinase C alpha 89.23% 98.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.90% 94.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.10% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.17% 96.90%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.06% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.85% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.32% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.16% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.70% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 85.64% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.72% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 84.62% 97.79%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.28% 97.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.05% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.46% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.06% 92.86%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.88% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.49% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.71% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL3776 Q14790 Caspase-8 81.15% 97.06%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.14% 82.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.07% 97.25%

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 nil

Cross-Links

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PubChem 50900594
LOTUS LTS0017279
wikiData Q105006801