(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11R,12S,13R,14R,16R)-9,13-dihydroxy-14-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 273749d6-7020-49c8-924e-eb00cf6a0f10 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11R,12S,13R,14R,16R)-9,13-dihydroxy-14-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-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(45-29-26(41)25(40)24(39)20(16-37)44-29)9-11-36-17-35(36)13-12-32(5)15-18(33(6)10-8-23(46-33)31(3,4)43)28(42)34(32,7)21(35)14-19(38)27(30)36/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-/m1/s1 |
| InChI Key | LYJGJULRVLUVRY-HPOXSOAFSA-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,5S,6R)-2-[[(1S,3R,6S,8R,9S,11R,12S,13R,14R,16R)-9,13-dihydroxy-14-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-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/2023/11/4e48bb30-8545-11ee-bbb8-2f0ae5b5c325.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11R,12S,13R,14R,16R)-9,13-dihydroxy-14-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-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 | 98.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.80% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.56% | 97.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.99% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.72% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.68% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.56% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.12% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.90% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.84% | 89.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.01% | 99.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.62% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.59% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.26% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.98% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.77% | 95.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.88% | 97.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.86% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.93% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.59% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.14% | 95.56% |
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 peregrinus |
| PubChem | 162985789 |
| LOTUS | LTS0150095 |
| wikiData | Q105159368 |