PlantaeDB Logo
Login Sign-up

[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-5-dodecanoyloxy-2-methyl-6-[[(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]oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxy-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 20615616-891e-4af3-b5b1-2c6ac3ee707f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-5-dodecanoyloxy-2-methyl-6-[[(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]oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
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)C)O)O)OC(=O)CCCCCCCCCC(CCCCC)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)C)OC(=O)C(C)CC)OC(=O)C=CC1=CC=CC=C1)O)OC1CC(C(C(C1O)O)O)C)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(C)CC)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C(C)CC)OC(=O)/C=C/C1=CC=CC=C1)O)O[C@@H]1C[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)O
InChI InChI=1S/C124H206O47/c1-18-23-26-27-28-29-34-39-51-60-82(127)162-113-112(105(168-116-95(140)93(138)100(70(12)150-116)163-114(145)64(6)21-4)75(17)155-124(113)166-102-72(14)154-123-111(97(102)142)161-81(126)59-50-41-36-31-33-38-48-57-78(55-44-25-20-3)157-121-110(170-123)92(137)87(132)68(10)148-121)171-122-108(90(135)85(130)69(11)149-122)160-80(125)58-49-40-35-30-32-37-47-56-77(54-43-24-19-2)156-120-109(91(136)86(131)67(9)147-120)169-117-96(141)94(139)101(71(13)151-117)165-118-98(143)106(158-79-63-66(8)84(129)89(134)88(79)133)104(74(16)153-118)167-119-99(144)107(103(73(15)152-119)164-115(146)65(7)22-5)159-83(128)62-61-76-52-45-42-46-53-76/h42,45-46,52-53,61-62,64-75,77-79,84-113,116-124,129-144H,18-41,43-44,47-51,54-60,63H2,1-17H3/b62-61+/t64?,65?,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,77+,78+,79-,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-,113-,116+,117+,118+,119+,120+,121+,122+,123+,124+/m1/s1
InChI Key NKXXQFOOOHJLRQ-DYFOXTGPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C124H206O47
Molecular Weight 2448.90 g/mol
Exact Mass 2448.3762985 g/mol
Topological Polar Surface Area (TPSA) 657.00 Ų
XlogP 14.20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-5-dodecanoyloxy-2-methyl-6-[[(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]oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxy-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 99.52% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.18% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.49% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 96.46% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.98% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.96% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.94% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.59% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.41% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.37% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 93.12% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.01% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.47% 97.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.33% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.43% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.16% 93.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.92% 91.49%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.55% 91.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.04% 97.36%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.89% 95.50%
CHEMBL1914 P06276 Butyrylcholinesterase 89.04% 95.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.31% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.09% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.93% 90.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.81% 96.37%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.47% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.63% 99.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.41% 94.23%
CHEMBL3524 P56524 Histone deacetylase 4 84.59% 92.97%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.69% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.27% 95.89%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.98% 92.12%
CHEMBL4302 P08183 P-glycoprotein 1 81.84% 92.98%
CHEMBL5028 O14672 ADAM10 81.39% 97.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.12% 96.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.91% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 80.67% 94.73%

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.
Ipomoea batatas

Cross-Links

Top
PubChem 162820123
LOTUS LTS0200392
wikiData Q103813585