(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f45252a7-3137-4ca7-97bc-f698fa9c03cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H60O10/c1-30(2)22(39)8-11-36-17-35(36)13-12-32(5)27(34(7)10-9-23(46-34)31(3,4)43)18(38)15-33(32,6)21(35)14-19(28(30)36)44-29-26(42)25(41)24(40)20(16-37)45-29/h18-29,37-43H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25-,26+,27-,28-,29+,32+,33-,34+,35-,36+/m0/s1 |
| InChI Key | MHQQPTNPTWQCBN-XGHXHIAMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H60O10 |
| Molecular Weight | 652.90 g/mol |
| Exact Mass | 652.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e78bc0a0-8722-11ee-953b-1da544bf918e.jpg "2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.84% | 97.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.08% | 83.57% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.89% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.49% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.24% | 96.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.37% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.55% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 90.83% | 99.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.96% | 95.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.19% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.65% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.37% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.32% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.31% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.76% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.72% | 94.23% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.33% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.33% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.15% | 96.77% |
| CHEMBL3589 | P55263 | Adenosine kinase | 83.56% | 98.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.26% | 95.58% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.84% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.08% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.89% | 96.43% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.52% | 82.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.08% | 93.33% |
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.
| Astragalus condensatus |
| PubChem | 162930898 |
| LOTUS | LTS0122111 |
| wikiData | Q105163984 |