2-[4,5-dihydroxy-2-[[12-hydroxy-17-[4-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 6a18c889-25e1-4915-b151-99950f49f756 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[4-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CC(C(O7)C(C)(C)O)O)C)C)O)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CC(C(O7)C(C)(C)O)O)C)C)O)C)C |
| InChI | InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3 |
| InChI Key | VWKZQYYMLCKKEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H70O14 |
| Molecular Weight | 787.00 g/mol |
| Exact Mass | 786.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[4-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/57bea9e0-85d9-11ee-9179-e91c41537d3c.jpg "2D Structure of 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[4-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.75% | 97.25% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 95.39% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.25% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.66% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.48% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.14% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.81% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.43% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.18% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.85% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.72% | 96.21% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.65% | 87.16% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.54% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.60% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.37% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.19% | 92.98% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.44% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.14% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.54% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.04% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.94% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.85% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.33% | 95.38% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.99% | 95.83% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.75% | 92.86% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.28% | 95.36% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.17% | 89.05% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.96% | 97.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.80% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.43% | 92.50% |
| CHEMBL3589 | P55263 | Adenosine kinase | 80.92% | 98.05% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.61% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.39% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.13% | 92.62% |
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 | 72779479 |
| LOTUS | LTS0084141 |
| wikiData | Q105298151 |