(6-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl) acetate
| Internal ID | 7de21996-7368-4c78-8231-f0ed02ca5808 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | (6-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1C(C2C(C(=O)C=CC2(C3C1(C4=CC(=O)CC4(CC3)C)C)C)(C)C)O |
| SMILES (Isomeric) | CC(=O)OC1C(C2C(C(=O)C=CC2(C3C1(C4=CC(=O)CC4(CC3)C)C)C)(C)C)O |
| InChI | InChI=1S/C24H32O5/c1-13(25)29-20-18(28)19-21(2,3)17(27)8-10-23(19,5)15-7-9-22(4)12-14(26)11-16(22)24(15,20)6/h8,10-11,15,18-20,28H,7,9,12H2,1-6H3 |
| InChI Key | HKVOPFDXIGAKHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (6-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c9e7a980-83fc-11ee-9471-950a2c015882.jpg "2D Structure of (6-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.98% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.71% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.19% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.09% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.93% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.89% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.89% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.74% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.05% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 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.
| Azadirachta indica |
| PubChem | 73809293 |
| LOTUS | LTS0046993 |
| wikiData | Q105029993 |