[18'-(5-Acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
| Internal ID | b4e3e3e2-dd0c-4766-b3c3-4edc7a5ab9bb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [18'-(5-acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3 |
| InChI Key | PGTPUTFNHDMKJT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H58O12 |
| Molecular Weight | 718.90 g/mol |
| Exact Mass | 718.39282728 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [18'-(5-Acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ce6c89a0-8635-11ee-828c-439ae3caf3e9.jpg "2D Structure of [18'-(5-Acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 93.53% | 96.01% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.96% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.82% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.36% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.68% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.10% | 96.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.72% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.62% | 91.19% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.60% | 97.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.29% | 98.95% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 84.41% | 83.65% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.91% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.43% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.04% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.65% | 97.28% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.20% | 96.47% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.55% | 94.08% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.53% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.19% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.99% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.84% | 97.09% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.72% | 98.99% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.44% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.24% | 95.38% |
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 racemosa |
| PubChem | 85303102 |
| LOTUS | LTS0068520 |
| wikiData | Q105208693 |