methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2S,3S,5S)-3-hydroxy-2-[(2S)-1-hydroxypropan-2-yl]-5-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 | c73f4e82-e6b3-4934-bdfd-9169f6557a5b |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2S,3S,5S)-3-hydroxy-2-[(2S)-1-hydroxypropan-2-yl]-5-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(CC(C3C(C)CO)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[C@@H]([C@H]3[C@H](C)CO)O)C |
InChI | InChI=1S/C27H42O13/c1-5-14-15(7-20(31)37-10-16-12(2)6-18(30)21(16)13(3)8-28)17(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)19(9-29)39-27/h5,11-13,15-16,18-19,21-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13+,15-,16+,18-,19+,21-,22+,23-,24+,26-,27-/m0/s1 |
InChI Key | HMVRPFGHXCDNLO-PWCXAFTMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H42O13 |
Molecular Weight | 574.60 g/mol |
Exact Mass | 574.26254139 g/mol |
Topological Polar Surface Area (TPSA) | 202.00 Ų |
XlogP | -0.80 |
454212-54-5 |
AKOS040762128 |
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 | 98.75% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.13% | 96.00% |
CHEMBL2581 | P07339 | Cathepsin D | 90.58% | 98.95% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.33% | 97.53% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.63% | 97.79% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.72% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.00% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.40% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.02% | 95.83% |
CHEMBL5028 | O14672 | ADAM10 | 84.61% | 97.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.40% | 94.45% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.47% | 94.73% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.01% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.26% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.36% | 95.89% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.36% | 96.90% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.35% | 89.34% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.03% | 91.24% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.51% | 94.80% |
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 | 163030085 |
LOTUS | LTS0119825 |
wikiData | Q105030706 |