(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 6e418090-ebea-4f11-b1ad-d594cbdf98ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)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]3C[C@@]4([C@H](C[C@H]([C@@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1 |
| InChI Key | JBGYSAVRIDZNKA-SJAIMSJESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H72O14 |
| Molecular Weight | 801.00 g/mol |
| Exact Mass | 800.49220697 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7824d960-8614-11ee-ba23-41d3ac8aef74.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.56% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.63% | 96.21% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.56% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.15% | 97.09% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 93.44% | 97.31% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.70% | 95.58% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.27% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.17% | 86.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 92.09% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.56% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.15% | 89.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.08% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.96% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.64% | 96.77% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.44% | 92.98% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.21% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.54% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.48% | 96.43% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.47% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.44% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.26% | 92.94% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.08% | 97.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.73% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.62% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.74% | 99.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.82% | 96.90% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 82.35% | 95.42% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.90% | 96.67% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.53% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.33% | 100.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.13% | 98.05% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 80.65% | 92.86% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.58% | 97.53% |
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.
| Panax vietnamensis |
| PubChem | 162969368 |
| LOTUS | LTS0220916 |
| wikiData | Q105124334 |