[4,6,12,17,17-Pentamethyl-8-(2-methylpropanoyl)-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-7,13-dien-3-yl] acetate
| Internal ID | 89eb3996-000f-4bbb-b3e8-40737f3671b3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [4,6,12,17,17-pentamethyl-8-(2-methylpropanoyl)-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-7,13-dien-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H54O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h10,13,18-19,21,23-24,26-28,30-32,39,41-42H,9,11-12,14-17H2,1-8H3 |
| InChI Key | OICQARGRQPYOBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H54O9 |
| Molecular Weight | 642.80 g/mol |
| Exact Mass | 642.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [4,6,12,17,17-Pentamethyl-8-(2-methylpropanoyl)-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-7,13-dien-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2ca1b9f0-85f8-11ee-b5d8-d3e022866e1b.jpg "2D Structure of [4,6,12,17,17-Pentamethyl-8-(2-methylpropanoyl)-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-7,13-dien-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.86% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.41% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.81% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.54% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.48% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.14% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.06% | 96.47% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.19% | 80.96% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.12% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.76% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.14% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.12% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.97% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.75% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.31% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.83% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.64% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.61% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.37% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.98% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.78% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.06% | 86.33% |
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 | 73228847 |
| LOTUS | LTS0032600 |
| wikiData | Q105192448 |