methyl 5-ethylidene-4-[2-[[3-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-(1-hydroxypropan-2-yl)-5-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | bf39e980-d977-4fa1-8530-89b2e0703772 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | methyl 5-ethylidene-4-[2-[[3-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-(1-hydroxypropan-2-yl)-5-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[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(CC(C3C(C)CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)C |
SMILES (Isomeric) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(CC(C3C(C)CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)C |
InChI | InChI=1S/C44H64O23/c1-7-20-22(25(39(56)58-5)16-61-41(20)66-43-37(54)35(52)33(50)28(13-46)64-43)10-30(48)60-15-24-18(3)9-27(32(24)19(4)12-45)63-31(49)11-23-21(8-2)42(62-17-26(23)40(57)59-6)67-44-38(55)36(53)34(51)29(14-47)65-44/h7-8,16-19,22-24,27-29,32-38,41-47,50-55H,9-15H2,1-6H3 |
InChI Key | VCJYHQPAJJKWLH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H64O23 |
Molecular Weight | 961.00 g/mol |
Exact Mass | 960.38383828 g/mol |
Topological Polar Surface Area (TPSA) | 343.00 Ų |
XlogP | -2.00 |
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 | 98.50% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 90.08% | 97.79% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.04% | 96.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.21% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.21% | 94.73% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.93% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.87% | 95.83% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 85.29% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.03% | 89.00% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.91% | 97.53% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.44% | 94.45% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.35% | 94.80% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.16% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.63% | 86.92% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.36% | 85.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.07% | 92.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.24% | 94.33% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.96% | 96.90% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.90% | 94.00% |
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 | 85194343 |
LOTUS | LTS0102127 |
wikiData | Q105283739 |