[(1S)-2-methoxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,20S,21S)-10,11,20-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
| Internal ID | c07ae3da-c925-41f7-9a8b-c0874d621a84 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(1S)-2-methoxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,20S,21S)-10,11,20-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate |
| SMILES (Canonical) | CC1CC(OC2(C1C3(CCC45CC46C(CCC5C3(C2O)C)C(C(CC6O)OC7C(C(C(CO7)O)O)O)(C)C)C)O)C(C(C)(C)OC)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H](O[C@]2([C@H]1[C@]3(CC[C@@]45C[C@]46[C@@H](CC[C@H]5[C@@]3([C@H]2O)C)C([C@H](C[C@@H]6O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C)C)O)[C@@H](C(C)(C)OC)OC(=O)C |
| InChI | InChI=1S/C38H62O12/c1-18-14-21(29(48-19(2)39)33(5,6)46-9)50-38(45)28(18)34(7)12-13-36-17-37(36)22(10-11-23(36)35(34,8)31(38)44)32(3,4)25(15-24(37)41)49-30-27(43)26(42)20(40)16-47-30/h18,20-31,40-45H,10-17H2,1-9H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30+,31-,34-,35-,36+,37-,38+/m1/s1 |
| InChI Key | CDVLNJHGGOFODI-GINPRTKDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O12 |
| Molecular Weight | 710.90 g/mol |
| Exact Mass | 710.42412741 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1S)-2-methoxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,20S,21S)-10,11,20-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4eaec020-8645-11ee-b51c-ef21ab28b353.jpg "2D Structure of [(1S)-2-methoxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,20S,21S)-10,11,20-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate")
| 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 | 99.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.07% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.62% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.19% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.88% | 98.75% |
| CHEMBL204 | P00734 | Thrombin | 92.89% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.60% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.10% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.83% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.12% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.32% | 89.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.83% | 92.86% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.16% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.83% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.44% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.29% | 96.61% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.47% | 91.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.15% | 97.28% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.75% | 97.53% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.66% | 87.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.48% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.43% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.32% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.94% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.63% | 95.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.61% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.54% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.97% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.09% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.00% | 94.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.67% | 95.27% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.50% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.38% | 95.00% |
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.
| Actaea simplex |
| PubChem | 162942837 |
| LOTUS | LTS0119324 |
| wikiData | Q104955240 |