2-[2,11-Dihydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
| Internal ID | a4537d5c-8ca7-4445-a8c5-af831613fbab |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[2,11-dihydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate |
| SMILES (Canonical) | CC1CC2C(OC3(C1C4(CCC56CC57C(CCC6C4(C3O)C)C(C(CC7O)OC8C(C(C(CO8)O)O)O)(C)C)C)O2)C(C)(C)OC(=O)C |
| SMILES (Isomeric) | CC1CC2C(OC3(C1C4(CCC56CC57C(CCC6C4(C3O)C)C(C(CC7O)OC8C(C(C(CO8)O)O)O)(C)C)C)O2)C(C)(C)OC(=O)C |
| InChI | InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)46-18(2)38)48-37(47-20)27(17)33(7)11-12-35-16-36(35)21(9-10-22(35)34(33,8)30(37)43)31(3,4)24(14-23(36)40)45-29-26(42)25(41)19(39)15-44-29/h17,19-30,39-43H,9-16H2,1-8H3 |
| InChI Key | CWQHVTSRILDLMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H58O11 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 2-[2,11-Dihydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0c5f3780-8168-11ee-a868-9fca200fa10f.jpg "2D Structure of 2-[2,11-Dihydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl 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 | 99.41% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.78% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.35% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.16% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.25% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.88% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.67% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.13% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.68% | 91.24% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.18% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.03% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.32% | 85.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.09% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.41% | 82.69% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.32% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.46% | 92.88% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.29% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.09% | 89.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.80% | 89.34% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.97% | 92.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.73% | 95.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.36% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.09% | 97.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.05% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.64% | 98.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.43% | 97.05% |
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 | 162936777 |
| LOTUS | LTS0218436 |
| wikiData | Q104971464 |