(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 065deaf1-90e7-4ea6-b009-68004b0d1816 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C(CC=C(C)C)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O |
| InChI | InChI=1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1 |
| InChI Key | DWONHNNHWHSAHV-OWAXYDLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H70O14 |
| Molecular Weight | 799.00 g/mol |
| Exact Mass | 798.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bb4a3120-85fa-11ee-97bc-e37414229234.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 | 98.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.77% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.32% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.30% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.77% | 95.58% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.30% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.20% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.12% | 92.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.07% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.45% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.42% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.88% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.81% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.56% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.18% | 95.50% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 85.01% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.73% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.28% | 82.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.26% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.01% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.99% | 92.88% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.24% | 95.83% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.49% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.20% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.09% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.11% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.07% | 98.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.05% | 97.79% |
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 |
| Thalictrum minus |
| PubChem | 163093940 |
| LOTUS | LTS0214184 |
| wikiData | Q105156885 |