[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,3R)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
| Internal ID | e35411a5-3e56-467c-8887-dbe76b8d6db1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,3R)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58O11/c1-17(2)20(38)13-21(39)18(3)19-9-10-33(5)23-7-8-24-34(6,31(45)47-30-29(44)28(43)27(42)22(15-37)46-30)25(40)14-26(41)36(24)16-35(23,36)12-11-32(19,33)4/h17-19,21-30,37,39-44H,7-16H2,1-6H3/t18-,19+,21+,22+,23-,24-,25-,26-,27+,28-,29+,30-,32+,33-,34-,35-,36+/m0/s1 |
| InChI Key | DQWGJNAMAZRGFN-QACJJIHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H58O11 |
| Molecular Weight | 666.80 g/mol |
| Exact Mass | 666.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 3.60 |
| 292167-43-2 |
| 1-O-[(22R)-1alpha,3beta,22-Trihydroxy-24,28-dioxo-9beta-9,19-cyclolanostan-28-yl]-beta-D-glucopyranose |
| I(2)-D-Glucopyranosyl (1I+/-,3I(2),4I+/-,22R)-1,3,22-trihydroxy-24-oxo-9,19-cyclolanostan-28-oate |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,3R)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/beta-d-glucopyranosyl-1alpha3beta4alpha22r-1322-trihydroxy-24-oxo-919-cyclolanostan-28-oate.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,3R)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.30% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.84% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.14% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.72% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.60% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.31% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.66% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.97% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.14% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.37% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.60% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.54% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.79% | 82.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.56% | 98.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.28% | 92.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.00% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.68% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.55% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.55% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.88% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.82% | 89.05% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.71% | 96.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.37% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.00% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.79% | 98.10% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.78% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.67% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.06% | 97.29% |
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.
| Passiflora edulis |
| PubChem | 21606657 |
| LOTUS | LTS0199742 |
| wikiData | Q104987219 |