methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,5S,6E,7S,14S,15S,16S,17R)-6-ethylidene-14,17-dimethyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-en-16-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

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Internal ID a043bbc6-e7fb-43b7-af53-56acedb6179d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,5S,6E,7S,14S,15S,16S,17R)-6-ethylidene-14,17-dimethyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-en-16-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical) CC=C1C2CC(=O)OC3CC(C(COC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C)C(C3C)COC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC
SMILES (Isomeric) C/C=C/1\[C@@H]2CC(=O)O[C@H]3C[C@@H]([C@@H](COC(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H]([C@H]3C)COC(=O)C[C@@H]\5C(=CO[C@H](/C5=C/C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC
InChI InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-14-24-18(4)27-8-21(24)17(3)13-58-39(55)26-16-60-41(20(7-2)23(26)10-31(47)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3/b19-6+,20-7+/t17-,18-,21+,22+,23+,24-,27+,28-,29-,32-,33-,34+,35+,36-,37-,40+,41+,42+,43+/m1/s1
InChI Key QEHQBLYCUVJSGZ-QRCWDEGMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H60O22
Molecular Weight 928.90 g/mol
Exact Mass 928.35762354 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP -1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,5S,6E,7S,14S,15S,16S,17R)-6-ethylidene-14,17-dimethyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-en-16-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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
CHEMBL1951 P21397 Monoamine oxidase A 96.26% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.64% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.41% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 94.33% 97.79%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.94% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.66% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.41% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.01% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.38% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.51% 86.92%
CHEMBL220 P22303 Acetylcholinesterase 88.39% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.13% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.70% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.29% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 85.61% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.57% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.52% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 84.96% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 84.31% 98.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.11% 89.34%
CHEMBL5028 O14672 ADAM10 83.91% 97.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.55% 87.67%
CHEMBL3401 O75469 Pregnane X receptor 82.34% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 81.70% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.32% 96.00%

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.
Jasminum nudiflorum

Cross-Links

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PubChem 163028015
LOTUS LTS0226563
wikiData Q105219217