2-[3,5-Dihydroxy-2-[[14-hydroxy-15-[1-(4-hydroxy-5,5-dimethyloxolan-2-yl)ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 71813086-38af-4aca-bc4a-fa3381562e38 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 2-[3,5-dihydroxy-2-[[14-hydroxy-15-[1-(4-hydroxy-5,5-dimethyloxolan-2-yl)ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H70O14/c1-19(21-14-26(46)38(4,5)56-21)28-20(45)15-40(7)25-9-8-24-37(2,3)27(10-11-41(24)18-42(25,41)13-12-39(28,40)6)54-36-33(51)34(30(48)23(17-44)53-36)55-35-32(50)31(49)29(47)22(16-43)52-35/h19-36,43-51H,8-18H2,1-7H3 |
| InChI Key | NKJCLXROGRMBCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H70O14 |
| Molecular Weight | 799.00 g/mol |
| Exact Mass | 798.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 2-[3,5-Dihydroxy-2-[[14-hydroxy-15-[1-(4-hydroxy-5,5-dimethyloxolan-2-yl)ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6bbb4190-8686-11ee-bc7b-35da3fef2f72.jpg "2D Structure of 2-[3,5-Dihydroxy-2-[[14-hydroxy-15-[1-(4-hydroxy-5,5-dimethyloxolan-2-yl)ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-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 | 97.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.55% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.06% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.59% | 95.58% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.18% | 92.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.57% | 92.88% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.60% | 96.21% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.58% | 97.47% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.20% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.97% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.58% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.30% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.19% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.79% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.75% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.29% | 95.83% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.05% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.57% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.82% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.78% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.50% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.09% | 82.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.74% | 98.10% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.59% | 95.71% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.40% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.36% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.14% | 96.77% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.88% | 83.57% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.82% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.80% | 98.75% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.71% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.64% | 95.38% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.29% | 97.86% |
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.
| Corchorus depressus |
| PubChem | 85389061 |
| LOTUS | LTS0096712 |
| wikiData | Q104667896 |