(2R)-2-[(3R,8S,9R,10S,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one
| Internal ID | c0244aa0-3c7a-40a0-8204-4c4482d05d12 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R)-2-[(3R,8S,9R,10S,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(COC(C3O)OC4CCC5C(=CCC6C5(C(=O)CC7(C6(CC(C7C8(C(=O)CC(O8)C(C)(C)O)C)O)C)C)C)C4(C)C)O)CO)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]([C@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O[C@@H]4CC[C@H]5C(=CC[C@@H]6[C@]5(C(=O)C[C@]7([C@]6(C[C@H]([C@@H]7[C@@]8(C(=O)CC(O8)C(C)(C)O)C)O)C)C)C)C4(C)C)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C47H74O19/c1-19-30(53)32(55)34(57)40(61-19)65-37-33(56)31(54)24(17-48)62-41(37)64-36-23(50)18-60-39(35(36)58)63-28-13-11-21-20(42(28,2)3)10-12-25-44(6)15-22(49)38(45(44,7)16-27(52)46(21,25)8)47(9)26(51)14-29(66-47)43(4,5)59/h10,19,21-25,28-41,48-50,53-59H,11-18H2,1-9H3/t19-,21-,22+,23+,24+,25-,28+,29?,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,44-,45+,46-,47-/m0/s1 |
| InChI Key | QSOCLARGGPAFKU-ZZJXCKIBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H74O19 |
| Molecular Weight | 943.10 g/mol |
| Exact Mass | 942.48243013 g/mol |
| Topological Polar Surface Area (TPSA) | 301.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(3R,8S,9R,10S,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/cabc8510-83b9-11ee-bcbf-53e82eae1849.jpg "2D Structure of (2R)-2-[(3R,8S,9R,10S,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one")
| 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 | 99.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.17% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.94% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.87% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.67% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.10% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.59% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.56% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.21% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.93% | 95.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.92% | 83.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.54% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.75% | 94.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 86.93% | 98.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.83% | 97.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.25% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.75% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.61% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.49% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.27% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.43% | 93.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.55% | 86.92% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.42% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.69% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.63% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.25% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.10% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 95.89% |
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.
| Picria fel-terrae |
| PubChem | 101711555 |
| LOTUS | LTS0132500 |
| wikiData | Q105227175 |