[(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | fa7d939d-9bc7-42dc-97c6-8b5581927bbf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C7(CC(OC7=O)C=C(C)C)O)C)COC(=O)C)O)OC8C(C(C(CO8)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@@H]4C3(C)C)C)C)[C@@]7(C[C@@H](OC7=O)C=C(C)C)O)C)COC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O |
| InChI | InChI=1S/C49H78O18/c1-22(2)18-25-19-49(59,44(58)63-25)27-12-16-47(8)26(27)10-11-31-46(7)15-14-32(45(5,6)30(46)13-17-48(31,47)9)65-43-40(67-42-38(57)36(55)33(52)23(3)62-42)39(35(54)29(64-43)21-60-24(4)50)66-41-37(56)34(53)28(51)20-61-41/h18,23,25-43,51-57,59H,10-17,19-21H2,1-9H3/t23-,25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,46-,47+,48+,49+/m0/s1 |
| InChI Key | AXBJYHWXSQPRFA-RLWQWHIDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C49H78O18 |
| Molecular Weight | 955.10 g/mol |
| Exact Mass | 954.51881563 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/aec12400-8588-11ee-93fe-271f33b15719.jpg "2D Structure of [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate")
| 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 | 95.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.55% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.54% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.45% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.03% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.44% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.08% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.23% | 97.36% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.28% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.05% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.85% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.77% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.92% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.13% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.49% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.46% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.44% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.29% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.13% | 82.69% |
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.
| Gynostemma pentaphyllum |
| PubChem | 162969726 |
| LOTUS | LTS0210672 |
| wikiData | Q104920412 |