(4S,5E,6S)-5-ethylidene-4-[2-[(1S,2R,3S,4S)-3-[[2-[(2S,3E,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]oxymethyl]-4-[(2R)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
Internal ID | 89dfd87d-9907-42f8-ad69-1ffbbdb45a06 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | (4S,5E,6S)-5-ethylidene-4-[2-[(1S,2R,3S,4S)-3-[[2-[(2S,3E,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]oxymethyl]-4-[(2R)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid |
SMILES (Canonical) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(C)CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)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](C)CO)OC(=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)O)C |
InChI | InChI=1S/C43H62O23/c1-6-19-22(25(38(55)56)15-60-40(19)65-42-36(53)34(51)32(49)28(12-45)63-42)10-31(48)62-27-8-21(17(3)11-44)24(18(27)4)14-59-30(47)9-23-20(7-2)41(61-16-26(23)39(57)58-5)66-43-37(54)35(52)33(50)29(13-46)64-43/h6-7,15-18,21-24,27-29,32-37,40-46,49-54H,8-14H2,1-5H3,(H,55,56)/b19-6+,20-7+/t17-,18+,21-,22-,23-,24+,27-,28+,29+,32+,33+,34-,35-,36+,37+,40-,41-,42-,43-/m0/s1 |
InChI Key | GCVHEYYKXYZLNQ-BGSHFNPISA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H62O23 |
Molecular Weight | 946.90 g/mol |
Exact Mass | 946.36818822 g/mol |
Topological Polar Surface Area (TPSA) | 354.00 Ų |
XlogP | -2.30 |
There are no found synonyms. |
![2D Structure of (4S,5E,6S)-5-ethylidene-4-[2-[(1S,2R,3S,4S)-3-[[2-[(2S,3E,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]oxymethyl]-4-[(2R)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 2D Structure of (4S,5E,6S)-5-ethylidene-4-[2-[(1S,2R,3S,4S)-3-[[2-[(2S,3E,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]oxymethyl]-4-[(2R)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a1b7d6e0-85ba-11ee-90ff-197b58b8f3e4.jpg)
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 | 98.39% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.63% | 96.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 87.24% | 97.50% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.14% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.23% | 93.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.91% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.72% | 94.73% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.36% | 94.45% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.18% | 97.79% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.79% | 91.19% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.64% | 97.53% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.36% | 92.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.63% | 95.83% |
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 nudiflorum |
PubChem | 102510585 |
LOTUS | LTS0052089 |
wikiData | Q105006491 |