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[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2Z,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-3-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

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 0228ed5e-631f-4c61-bb26-c7e834c90d93
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2Z,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-3-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
SMILES (Canonical) CC1C(C(C(C(O1)OCC(=CCCC(=CCOC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C(=CCCC(=CCO)C)C)O)C)C)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC/C(=C/CC/C(=C\CO[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C(=C/CC/C(=C\CO)/C)/C)O)/C)/C)O)O)O
InChI InChI=1S/C46H74O21/c1-21(16-18-47)13-11-15-24(4)42(57)65-41-39(66-45-36(55)34(53)31(50)26(6)61-45)32(51)27(7)62-46(41)67-40-37(56)44(63-28(8)38(40)64-29(9)48)58-19-17-22(2)12-10-14-23(3)20-59-43-35(54)33(52)30(49)25(5)60-43/h14-17,25-28,30-41,43-47,49-56H,10-13,18-20H2,1-9H3/b21-16-,22-17-,23-14+,24-15+/t25-,26-,27-,28-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40-,41+,43-,44-,45+,46+/m0/s1
InChI Key JBRRGJXTNQIPEO-RZYOJTEBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O21
Molecular Weight 963.10 g/mol
Exact Mass 962.47225936 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2Z,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-3-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.98% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.22% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.56% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.51% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.76% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.89% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.24% 94.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.92% 97.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.91% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.46% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 81.79% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.17% 91.19%

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.
Vangueria agrestis

Cross-Links

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PubChem 162914466
LOTUS LTS0102350
wikiData Q105124539