[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-hydroxy-2-methylpropyl] acetate
| Internal ID | 7879ab12-9d09-43d6-ba2c-8b95b35bdcdd |
| 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-hydroxy-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)O)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)O)OC(=O)C |
| InChI | InChI=1S/C37H60O11/c1-18-15-21(28(32(5,6)43)46-19(2)38)48-37(44)27(18)33(7)13-14-36-17-35(36)12-11-24(47-29-26(41)25(40)20(39)16-45-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-44H,9-17H2,1-8H3 |
| InChI Key | PJGMIZSCETWMLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60O11 |
| Molecular Weight | 680.90 g/mol |
| Exact Mass | 680.41356273 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 3.30 |
| 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-hydroxy-2-methylpropyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/08920300-827e-11ee-955b-055b2e94a207.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-hydroxy-2-methylpropyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2409 | P34913 | Epoxide hydratase |
400 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 96.15% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.94% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.35% | 89.34% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.99% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.00% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.51% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.37% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.13% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.11% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.23% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.08% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.94% | 89.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.84% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.37% | 89.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.46% | 95.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.12% | 92.86% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.50% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.97% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.29% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.96% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.87% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.81% | 97.28% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.80% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.19% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 82.08% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.94% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.59% | 91.03% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.51% | 82.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.48% | 97.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.82% | 97.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.70% | 91.24% |
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 pachypoda |
| Actaea yunnanensis |
| PubChem | 13071466 |
| LOTUS | LTS0213760 |
| wikiData | Q105209941 |