2-[[3,4-dihydroxy-6-[2-hydroxy-6-[(8S,9R,10S,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 5849dcf7-3ec9-4c9e-a684-8e3430557740 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[[3,4-dihydroxy-6-[2-hydroxy-6-[(8S,9R,10S,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C |
| SMILES (Isomeric) | CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CC[C@@]5([C@@]4(CC([C@@]6([C@H]5CC=C7[C@@H]6CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C |
| InChI | InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22?,23?,25-,26?,27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,52-,53+,54-/m0/s1 |
| InChI Key | XJIPREFALCDWRQ-XUJZGLRQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H92O24 |
| Molecular Weight | 1125.30 g/mol |
| Exact Mass | 1124.59785380 g/mol |
| Topological Polar Surface Area (TPSA) | 398.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of 2-[[3,4-dihydroxy-6-[2-hydroxy-6-[(8S,9R,10S,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/75208da0-8445-11ee-80c7-0faedd8d1fde.jpg "2D Structure of 2-[[3,4-dihydroxy-6-[2-hydroxy-6-[(8S,9R,10S,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.11% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.62% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.45% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.37% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.16% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.13% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.27% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.21% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.87% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.03% | 89.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.72% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.51% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.32% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.07% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.87% | 97.79% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.49% | 98.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.55% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.54% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.73% | 96.90% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.33% | 99.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.93% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.62% | 93.31% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.53% | 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.
| Siraitia grosvenorii |
| Siraitia siamensis |
| PubChem | 137705498 |
| LOTUS | LTS0002251 |
| wikiData | Q105328994 |