[17-[5-(1,2-Dihydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | 77aa3580-34cb-4cd1-87b8-f95dd6dae13d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [17-[5-(1,2-dihydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3 |
| InChI Key | GYXZUMLIUNJOEV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [17-[5-(1,2-Dihydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a8e53730-82b1-11ee-9482-05d2d2d019b4.jpg "2D Structure of [17-[5-(1,2-Dihydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-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 | 99.47% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.38% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 90.30% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.89% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.73% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.35% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.48% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.61% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.14% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.60% | 95.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.52% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.74% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.71% | 95.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.70% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.62% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.41% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.03% | 95.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.02% | 94.97% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.96% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.65% | 93.04% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.37% | 85.31% |
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.
| Azadirachta indica |
| Xylocarpus granatum |
| PubChem | 75082738 |
| LOTUS | LTS0074114 |
| wikiData | Q105024238 |