[1-[10,11-Dihydroxy-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]-2-methoxy-2-methylpropyl] acetate
| Internal ID | 646c155e-ee5f-43b5-bc80-970d200bafe5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [1-[10,11-dihydroxy-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]-2-methoxy-2-methylpropyl] acetate |
| SMILES (Canonical) | CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(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(C6CCC5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C(C(C)(C)OC)OC(=O)C |
| InChI | InChI=1S/C38H62O11/c1-19-16-22(29(47-20(2)39)33(5,6)45-9)49-38(44)28(19)34(7)14-15-37-18-36(37)13-12-25(48-30-27(42)26(41)21(40)17-46-30)32(3,4)23(36)10-11-24(37)35(34,8)31(38)43/h19,21-31,40-44H,10-18H2,1-9H3 |
| InChI Key | YEBHGSMKFNGICI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O11 |
| Molecular Weight | 694.90 g/mol |
| Exact Mass | 694.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [1-[10,11-Dihydroxy-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]-2-methoxy-2-methylpropyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ef51d0c0-85a6-11ee-b7fa-93c22c5c7996.jpg "2D Structure of [1-[10,11-Dihydroxy-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]-2-methoxy-2-methylpropyl] 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 | 99.26% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 96.01% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.29% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.42% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.60% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.64% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.48% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 90.46% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.09% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.70% | 89.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.50% | 89.34% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.04% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.02% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.72% | 91.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.95% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.33% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.28% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.07% | 92.88% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.88% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.73% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.60% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.98% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.45% | 97.28% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.30% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.21% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.15% | 96.61% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.14% | 97.53% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.74% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.60% | 97.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.59% | 97.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.31% | 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 |
| Actaea yunnanensis |
| PubChem | 85286528 |
| LOTUS | LTS0103891 |
| wikiData | Q105347136 |