(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | edc2ea52-665b-4a42-96c6-54609bec5936 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)OC8C(C(C(CO8)O)O)O)C)O)C9(CCC(O9)C(C)(C)O)C)C)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6C[C@@H]([C@H]5C3(C)C)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)C)O)[C@@]9(CC[C@@H](O9)C(C)(C)O)C)C)O)O)O)O)O |
| InChI | InChI=1S/C46H76O17/c1-20-28(50)31(53)33(55)38(59-20)62-34-30(52)23(49)18-58-39(34)61-26-10-12-46-19-45(46)14-13-42(6)35(44(8)11-9-27(63-44)41(4,5)56)21(47)16-43(42,7)25(45)15-24(36(46)40(26,2)3)60-37-32(54)29(51)22(48)17-57-37/h20-39,47-56H,9-19H2,1-8H3/t20-,21-,22-,23+,24-,25-,26-,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-,39-,42+,43-,44-,45-,46+/m0/s1 |
| InChI Key | KQSZHSKJNNXOTD-SWODINNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H76O17 |
| Molecular Weight | 901.10 g/mol |
| Exact Mass | 900.50825095 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/185892c0-85fb-11ee-be74-57c3ea77cb38.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-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 | 98.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.75% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.75% | 95.58% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.90% | 83.57% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.39% | 97.31% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.25% | 97.36% |
| CHEMBL240 | Q12809 | HERG | 92.20% | 89.76% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.08% | 92.94% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.04% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.04% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.21% | 96.77% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.09% | 95.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.38% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.01% | 89.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.43% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.49% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.26% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.71% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.30% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.91% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.85% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.46% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.65% | 96.43% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.57% | 97.86% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.02% | 97.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.93% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.90% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.78% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.30% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.99% | 98.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.53% | 94.75% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.19% | 98.00% |
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 basineri |
| Capsicum annuum |
| PubChem | 162905838 |
| LOTUS | LTS0199678 |
| wikiData | Q104396636 |