[2-Methoxy-2-methyl-1-[10,11,14-trihydroxy-4,6,12,17,17-pentamethyl-18-(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 | 18bc6651-cc5a-4138-8726-029541e3ab94 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [2-methoxy-2-methyl-1-[10,11,14-trihydroxy-4,6,12,17,17-pentamethyl-18-(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)OC)OC(=O)C |
| SMILES (Isomeric) | 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)OC)OC(=O)C |
| InChI | InChI=1S/C38H62O12/c1-18-14-22(29(48-19(2)39)33(5,6)46-9)50-38(45)27(18)34(7)12-13-37-17-36(37)11-10-24(49-30-26(43)25(42)21(41)16-47-30)32(3,4)23(36)15-20(40)28(37)35(34,8)31(38)44/h18,20-31,40-45H,10-17H2,1-9H3 |
| InChI Key | BWHFQBGPXVQAEL-UHFFFAOYSA-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 | 2.50 |
| There are no found synonyms. |
![2D Structure of [2-Methoxy-2-methyl-1-[10,11,14-trihydroxy-4,6,12,17,17-pentamethyl-18-(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/2023/11/81e02850-8650-11ee-be1e-a55dac8ca396.jpg "2D Structure of [2-Methoxy-2-methyl-1-[10,11,14-trihydroxy-4,6,12,17,17-pentamethyl-18-(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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.55% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.16% | 96.77% |
| CHEMBL204 | P00734 | Thrombin | 93.91% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.81% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.62% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.26% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.01% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.97% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.56% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.54% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.23% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.78% | 97.05% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.73% | 95.69% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.13% | 89.34% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.94% | 92.94% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.40% | 97.53% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.02% | 91.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.45% | 92.86% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.26% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.63% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.62% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 84.47% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.13% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.55% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.48% | 92.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.23% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.85% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.55% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.31% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.81% | 99.23% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.57% | 95.27% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.35% | 92.78% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.26% | 98.57% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.10% | 82.50% |
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 | 85165546 |
| LOTUS | LTS0148289 |
| wikiData | Q104947235 |