(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol
| Internal ID | 7786e843-bdc3-4622-b49a-dceb2eed84b0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H66O13/c1-19-14-21-32(36(4,5)54-34-30(48)28(46)27(45)22(15-42)50-34)53-41(52-21)17-38(7)24-9-8-23-35(2,3)25(51-33-29(47)26(44)20(43)16-49-33)10-11-39(23)18-40(24,39)13-12-37(38,6)31(19)41/h19-34,42-48H,8-18H2,1-7H3/t19-,20-,21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,37-,38+,39-,40+,41-/m1/s1 |
| InChI Key | KNVLQBOEDBKQOU-IRVRWUGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H66O13 |
| Molecular Weight | 767.00 g/mol |
| Exact Mass | 766.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c97bb7c0-8462-11ee-b63d-2b8d81d6d359.jpg "2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]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 | 99.59% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.39% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.97% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.23% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.15% | 92.88% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.29% | 95.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.27% | 95.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.08% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.98% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.82% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.97% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.93% | 97.14% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.30% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.23% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.83% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.71% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.62% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.49% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.19% | 91.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.47% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.01% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.81% | 82.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.34% | 97.86% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.87% | 98.99% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.56% | 86.92% |
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 orbiculatus |
| PubChem | 162978630 |
| LOTUS | LTS0078866 |
| wikiData | Q105143609 |