[12-Acetyloxy-1'-(2-ethoxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-yl] acetate
| Internal ID | 39a74ce6-180c-4e63-aefd-22505ef7a75a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [12-acetyloxy-1'-(2-ethoxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58O7/c1-12-39-30(6,7)36-20-18-34(11,42-36)35(43-36)19-17-33(10)28(35)24(40-22(2)37)21-26-31(8)15-14-27(41-23(3)38)29(4,5)25(31)13-16-32(26,33)9/h24-28H,12-21H2,1-11H3 |
| InChI Key | QVKYLQCSMQSINY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O7 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.41825418 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of [12-Acetyloxy-1'-(2-ethoxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2f2801e0-85a7-11ee-bdc5-5535ce58d579.jpg "2D Structure of [12-Acetyloxy-1'-(2-ethoxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.34% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.13% | 82.69% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.36% | 95.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.96% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.87% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.53% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.25% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.85% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.78% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.63% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.59% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.20% | 95.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.58% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.43% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.35% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.87% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.19% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.74% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.26% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.03% | 89.00% |
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.
| Cleome africana |
| PubChem | 85174538 |
| LOTUS | LTS0065859 |
| wikiData | Q105228724 |