(2S,3R,4R,5S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
| Internal ID | 178555ea-7d6f-4e4e-a3d7-c8b6da5e5ae9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4R,5S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H](CO9)O)O)O)O)O |
| InChI | InChI=1S/C46H76O16/c1-40(2)14-15-45-21-58-46(27(45)16-40)13-9-26-42(5)11-10-29(41(3,4)25(42)8-12-43(26,6)44(46,7)17-28(45)49)61-37-35(55)32(52)24(20-57-37)60-39-36(33(53)31(51)23(18-47)59-39)62-38-34(54)30(50)22(48)19-56-38/h22-39,47-55H,8-21H2,1-7H3/t22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,42+,43+,44-,45+,46-/m0/s1 |
| InChI Key | DYAQVNOJMUMVBF-VKZGVPTASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H76O16 |
| Molecular Weight | 885.10 g/mol |
| Exact Mass | 884.51333633 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bb2bb900-8725-11ee-9bba-2303e2413633.jpg "2D Structure of (2S,3R,4R,5S)-2-[(2S,3R,4S,5R,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.12% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.96% | 94.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.40% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.22% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.86% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.56% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.09% | 97.93% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.07% | 98.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.43% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.35% | 95.58% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.28% | 96.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.28% | 96.38% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.27% | 97.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.08% | 96.61% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.02% | 91.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.35% | 91.24% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.12% | 95.36% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.25% | 92.88% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.22% | 97.28% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.15% | 95.38% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.86% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.27% | 95.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.16% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.78% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.65% | 96.77% |
| CHEMBL3714531 | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | 80.64% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 100.00% |
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.
| Ardisia japonica |
| PubChem | 162848762 |
| LOTUS | LTS0218392 |
| wikiData | Q104991294 |