(6R)-6-[(1S,3S,6S,8R,11S,12S,14S,15R,16R,18R)-18-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
| Internal ID | 9c6dea14-df06-466a-81bf-fa291adfd659 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (6R)-6-[(1S,3S,6S,8R,11S,12S,14S,15R,16R,18R)-18-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H68O13/c1-19(2)21(43)9-8-20(3)29-23(52-35-33(49)30(46)22(44)17-51-35)14-38(6)26-11-10-25-37(4,5)28(54-36-34(50)32(48)31(47)24(16-42)53-36)12-13-40(25)18-41(26,40)27(45)15-39(29,38)7/h19-20,22-36,42,44-50H,8-18H2,1-7H3/t20-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,38+,39-,40+,41-/m1/s1 |
| InChI Key | LIYVVIWBARRHGR-JBFMDZSXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H68O13 |
| Molecular Weight | 769.00 g/mol |
| Exact Mass | 768.46599222 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(1S,3S,6S,8R,11S,12S,14S,15R,16R,18R)-18-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/7b5f89f0-85bd-11ee-8c5a-c9186742b9b0.jpg "2D Structure of (6R)-6-[(1S,3S,6S,8R,11S,12S,14S,15R,16R,18R)-18-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-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 | 98.64% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.59% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.42% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.72% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.36% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.60% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.88% | 96.77% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.29% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.71% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.17% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.87% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.42% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.02% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.90% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.46% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.65% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.10% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.03% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.60% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.93% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.64% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.59% | 92.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.31% | 96.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.02% | 95.36% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.96% | 96.95% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.23% | 92.78% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.64% | 98.75% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.14% | 99.00% |
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.
| Curculigo orchioides |
| PubChem | 162984875 |
| LOTUS | LTS0234662 |
| wikiData | Q105152430 |