2-[[22-(2-Ethoxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
| Internal ID | a53bcc6b-8949-4c6d-aae7-bed0caa35250 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[[22-(2-ethoxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CCOC(C)(C)C1C2CC(C3C4(CCC56CC57CCC(C(C7CCC6C4(C(C3(O2)O1)O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)C |
| SMILES (Isomeric) | CCOC(C)(C)C1C2CC(C3C4(CCC56CC57CCC(C(C7CCC6C4(C(C3(O2)O1)O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)C |
| InChI | InChI=1S/C37H60O9/c1-9-43-32(5,6)28-21-16-19(2)27-33(7)14-15-36-18-35(36)13-12-24(44-29-26(40)25(39)20(38)17-42-29)31(3,4)22(35)10-11-23(36)34(33,8)30(41)37(27,45-21)46-28/h19-30,38-41H,9-18H2,1-8H3 |
| InChI Key | HBZRKSYGQQRODJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H60O9 |
| Molecular Weight | 648.90 g/mol |
| Exact Mass | 648.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 2-[[22-(2-Ethoxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7575b8a0-871d-11ee-85eb-291ed5018d11.jpg "2D Structure of 2-[[22-(2-Ethoxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol")
| 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 | 99.82% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.79% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.25% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.56% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.59% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.53% | 89.34% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.52% | 95.92% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.68% | 97.64% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.06% | 95.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.98% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.33% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.32% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.13% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.47% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.12% | 98.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.63% | 97.05% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.58% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.97% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.79% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.68% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.68% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.55% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.23% | 95.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.87% | 97.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.69% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.60% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.57% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.51% | 98.99% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.30% | 95.27% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.82% | 91.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.15% | 95.93% |
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 asiatica |
| PubChem | 73240838 |
| LOTUS | LTS0073469 |
| wikiData | Q105025560 |