[(1R)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,14S,16R,18S,21R)-10,11,14-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 | fb8f5a59-8542-415a-88f8-c7a7ecac1a1b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(1R)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,14S,16R,18S,21R)-10,11,14-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(CCC45CC46CCC(C(C6CC(C5C3(C2O)C)O)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C(C(C)(C)O)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6C[C@@H]([C@H]5[C@@]3([C@H]2O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@H](C(C)(C)O)OC(=O)C |
| InChI | InChI=1S/C37H60O12/c1-17-13-21(28(32(5,6)44)47-18(2)38)49-37(45)26(17)33(7)11-12-36-16-35(36)10-9-23(48-29-25(42)24(41)20(40)15-46-29)31(3,4)22(35)14-19(39)27(36)34(33,8)30(37)43/h17,19-30,39-45H,9-16H2,1-8H3/t17-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28-,29+,30-,33-,34-,35-,36+,37-/m1/s1 |
| InChI Key | PIKWFNMVRUJSSK-NKURVRMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60O12 |
| Molecular Weight | 696.90 g/mol |
| Exact Mass | 696.40847734 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1R)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,14S,16R,18S,21R)-10,11,14-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/2023/11/60ea9520-862a-11ee-90ee-3deb52b304e6.jpg "2D Structure of [(1R)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,14S,16R,18S,21R)-10,11,14-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 | 98.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.07% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.97% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.44% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.30% | 97.14% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.21% | 95.69% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.99% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.51% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.37% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.12% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.57% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.82% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.19% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.18% | 97.05% |
| CHEMBL204 | P00734 | Thrombin | 86.07% | 96.01% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.55% | 92.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.30% | 92.94% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.24% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 84.88% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.31% | 91.07% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.95% | 97.53% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.90% | 97.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.72% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.56% | 92.88% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 83.28% | 95.27% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.72% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.39% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.23% | 97.21% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.31% | 82.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.02% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.79% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.68% | 91.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.57% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.31% | 99.23% |
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 | 163005216 |
| LOTUS | LTS0267166 |
| wikiData | Q105209581 |