methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2R,3S,5S)-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]oxy-5-[(2R)-1-[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]oxypropan-2-yl]-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 | 1ba26c84-cdac-421d-9b7a-1fa24a11ed1c |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
IUPAC Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2R,3S,5S)-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]oxy-5-[(2R)-1-[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]oxypropan-2-yl]-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(C)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC)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)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)OC(=O)C[C@@H]\6C(=CO[C@H](/C6=C/C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC)C |
InChI | InChI=1S/C61H86O33/c1-9-26-30(34(53(77)80-6)21-85-56(26)92-59-50(74)47(71)44(68)38(16-62)89-59)13-41(65)83-19-24(4)29-12-37(88-43(67)15-32-28(11-3)58(87-23-36(32)55(79)82-8)94-61-52(76)49(73)46(70)40(18-64)91-61)25(5)33(29)20-84-42(66)14-31-27(10-2)57(86-22-35(31)54(78)81-7)93-60-51(75)48(72)45(69)39(17-63)90-60/h9-11,21-25,29-33,37-40,44-52,56-64,68-76H,12-20H2,1-8H3/b26-9+,27-10+,28-11+/t24-,25+,29-,30-,31-,32-,33-,37-,38+,39+,40+,44+,45+,46+,47-,48-,49-,50+,51+,52+,56-,57-,58-,59-,60-,61-/m0/s1 |
InChI Key | RMDFMCLBZOVSDV-MZGYJBHHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C61H86O33 |
Molecular Weight | 1347.30 g/mol |
Exact Mass | 1346.5051352 g/mol |
Topological Polar Surface Area (TPSA) | 484.00 Ų |
XlogP | -3.20 |
There are no found synonyms. |
![2D Structure of methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2R,3S,5S)-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]oxy-5-[(2R)-1-[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]oxypropan-2-yl]-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 2D Structure of methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2R,3S,5S)-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]oxy-5-[(2R)-1-[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]oxypropan-2-yl]-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](https://plantaedb.com/storage/docs/compounds/2023/11/0b2477c0-81a4-11ee-a74f-015e43483f43.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 | 98.50% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.35% | 96.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.55% | 97.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.33% | 97.79% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.62% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.42% | 94.45% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
CHEMBL5028 | O14672 | ADAM10 | 85.46% | 97.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.96% | 95.17% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.59% | 99.17% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.46% | 94.80% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.30% | 95.93% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.11% | 94.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.67% | 91.19% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.45% | 86.92% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.98% | 95.83% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.97% | 95.89% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.03% | 96.90% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.02% | 92.50% |
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 | 163194432 |
LOTUS | LTS0266104 |
wikiData | Q105240714 |