PlantaeDB Logo
Login Sign-up

[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(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]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate

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

Top
Internal ID 6fa0161a-94f5-4a45-afe8-b5c13292272b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(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]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
SMILES (Canonical) CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC(C(C2O)O)OC3C(C(C(OC3OC(CCCCC)CCCCCCCCCC(=O)OC4C(OC(C(C4O)O)OC5C(C(OC(C5OC(=O)CCCCCCCCC)OC6C(OC7C(C6OC(=O)CCCCCCCCCC(OC8C(O7)C(C(C(O8)C)O)O)CCCCC)O)C)C)OC9C(C(C(C(O9)C)OC(=O)C(C)CC)O)O)C)C)O)O)C)C)OC1C(C(C(C(O1)C)OC(=O)C(C)CC)O)O)OC1CC(C(C(C1O)O)O)C
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]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5OC(=O)CCCCCCCCC)O[C@H]6[C@@H](O[C@@H]7[C@@H]([C@@H]6OC(=O)CCCCCCCCC[C@@H](O[C@H]8[C@H](O7)[C@H]([C@H]([C@H](O8)C)O)O)CCCCC)O)C)C)O[C@H]9[C@@H]([C@@H]([C@@H]([C@@H](O9)C)OC(=O)[C@H](C)CC)O)O)C)C)O)O)C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)[C@H](C)CC)O)O)O[C@@H]1C[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
InChI InChI=1S/C123H214O47/c1-19-25-29-31-35-43-53-61-81(126)160-111-109(157-78-63-66(9)83(128)87(132)86(78)131)104(165-115-95(140)91(136)100(70(13)149-115)162-113(144)64(7)23-5)74(17)153-122(111)164-102-72(15)151-117(97(142)93(102)138)168-107-88(133)84(129)67(10)146-120(107)155-76(55-47-27-21-3)57-49-41-37-33-39-45-51-59-79(124)158-99-69(12)148-118(94(139)90(99)135)170-110-105(166-116-96(141)92(137)101(71(14)150-116)163-114(145)65(8)24-6)75(18)154-123(112(110)161-82(127)62-54-44-36-32-30-26-20-2)167-103-73(16)152-119-98(143)106(103)159-80(125)60-52-46-40-34-38-42-50-58-77(56-48-28-22-4)156-121-108(169-119)89(134)85(130)68(11)147-121/h64-78,83-112,115-123,128-143H,19-63H2,1-18H3/t64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78-,83+,84+,85+,86+,87-,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98-,99+,100+,101-,102+,103+,104+,105+,106+,107-,108-,109-,110-,111-,112-,115+,116+,117+,118+,119+,120+,121+,122+,123+/m1/s1
InChI Key YFMMGUARCLTHRY-CJYYLSOKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C123H214O47
Molecular Weight 2445.00 g/mol
Exact Mass 2444.4388988 g/mol
Topological Polar Surface Area (TPSA) 657.00 Ų
XlogP 15.10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(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]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 97.03% 92.50%
CHEMBL1914 P06276 Butyrylcholinesterase 96.85% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.97% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.85% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.54% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.31% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.88% 96.47%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.56% 90.24%
CHEMBL2996 Q05655 Protein kinase C delta 93.51% 97.79%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.14% 83.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.50% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.06% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.05% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.78% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.73% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.20% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.16% 97.25%
CHEMBL4072 P07858 Cathepsin B 89.58% 93.67%
CHEMBL299 P17252 Protein kinase C alpha 89.11% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 88.07% 91.19%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.38% 96.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.01% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.97% 95.89%
CHEMBL1968 P07099 Epoxide hydrolase 1 86.36% 98.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.95% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.19% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.91% 95.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.87% 94.66%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.24% 94.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.96% 96.37%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.98% 93.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.77% 95.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.57% 90.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.31% 82.50%
CHEMBL1951 P21397 Monoamine oxidase A 81.01% 91.49%
CHEMBL237 P41145 Kappa opioid receptor 80.74% 98.10%
CHEMBL4581 P52732 Kinesin-like protein 1 80.72% 93.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.40% 92.86%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.27% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.12% 95.56%

Plants that contains it

Top
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.
Caesalpinia pulcherrima
Ipomoea batatas

Cross-Links

Top
PubChem 162887575
LOTUS LTS0111833
wikiData Q27147254