methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5R)-5-[(2S)-1-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | 05c96a4b-32d0-400e-8103-efb40f925b63 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5R)-5-[(2S)-1-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-3-hydroxy-2-methylcyclopentyl]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=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)O)C |
SMILES (Isomeric) | C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H](C[C@H]3[C@@H](CO)COC(=O)C[C@@H]\4C(=CO[C@H](/C4=C\C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)O)C |
InChI | InChI=1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-63-41(20)67-43-37(55)35(53)33(51)29(12-46)65-43)9-31(49)61-14-19(11-45)22-8-28(48)18(3)25(22)15-62-32(50)10-24-21(7-2)42(64-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(13-47)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3/b20-6-,21-7-/t18-,19+,22+,23+,24+,25-,28-,29-,30-,33-,34-,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1 |
InChI Key | DHWFTDJZMBRGBH-BPPTWSAXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H64O24 |
Molecular Weight | 977.00 g/mol |
Exact Mass | 976.37875290 g/mol |
Topological Polar Surface Area (TPSA) | 363.00 Ų |
XlogP | -3.20 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 98.34% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 91.79% | 91.49% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.71% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.41% | 94.73% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.83% | 95.83% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.48% | 96.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.04% | 91.19% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.58% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.65% | 89.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.33% | 86.92% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.22% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 84.41% | 98.95% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.33% | 80.33% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.16% | 94.80% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.55% | 85.14% |
CHEMBL5028 | O14672 | ADAM10 | 81.49% | 97.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.09% | 94.33% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.07% | 95.64% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.85% | 92.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.77% | 96.90% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 80.67% | 97.79% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.40% | 95.89% |
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.
To see more specific details click the taxa you are interested in.
Jasminum sambac |
Salvia aethiopis |
Salvia argentea |
Salvia cyanescens |
Salvia eriophora |
Salvia sclarea |
Salvia yunnanensis |
PubChem | 101920648 |
LOTUS | LTS0142060 |
wikiData | Q105213595 |